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100-41-4 molecular structure
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ethylbenzene

ChemBase ID: 1496
Molecular Formular: C8H10
Molecular Mass: 106.165
Monoisotopic Mass: 106.07825032
SMILES and InChIs

SMILES:
CCc1ccccc1
Canonical SMILES:
CCc1ccccc1
InChI:
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Cite this record

CBID:1496 http://www.chembase.cn/molecule-1496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethylbenzene
IUPAC Traditional name
ethylbenzene
Synonyms
Ethylbenzol
Phenylethane
Ethylbenzene solution
Ethylbenzene
ETHYLBENZENE, CERTIFIED GRADE
Ethylbenzene
乙苯 溶液
乙苯
CAS Number
100-41-4
EC Number
212-742-4
200-659-6
202-849-4
MDL Number
MFCD00011647
Beilstein Number
1901871
PubChem SID
24872244
24872245
24845423
24882106
24872060
24882089
24864910
24845422
24872243
46507767
160964955
24871975
24894395
24879217
24857882
PubChem CID
7500
CHEBI ID
16101
CHEMBL
371561
Chemspider ID
7219
DrugBank ID
DB01722
KEGG ID
C07111
Unique Ingredient Identifier
L5I45M5G0O
Wikipedia Title
Ethylbenzene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Molar Refractivity 35.7002 cm3 Polarizability 14.010122 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.9312358 
LogD (pH = 7.4) 2.9312358  Log P 2.9312358 
Solubility (Water) 1.36e-01 g/l  Log P 3.27 
LOG S -2.89 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.015 g/100 mL (20 °C) in water expand Show data source
0.169 mg/mL at 25 oC [SANEMASA,I et al. (1982)] expand Show data source
Apperance
Clear, colorless liquid expand Show data source
Melting Point
-95 °C expand Show data source
-95 °C(lit.) expand Show data source
-95°C expand Show data source
Boiling Point
136 °C(lit.) expand Show data source
136°C expand Show data source
136.2 °C at 1013 hPa expand Show data source
Flash Point
11 °C expand Show data source
12.8 °C (open cup) expand Show data source
15 °C expand Show data source
15-20 °C expand Show data source
51.8 °F expand Show data source
59 °F expand Show data source
Auto Ignition Point
432 °C at 1013 hPa expand Show data source
810 °F expand Show data source
Density
.867 g/cm3 at 20 °C expand Show data source
0.8665 g/mL expand Show data source
0.867 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.495 expand Show data source
n20/D 1.495(lit.) expand Show data source
n20/D 1.496 expand Show data source
Vapor Pressure
10 mmHg ( 20 °C) expand Show data source
19 mmHg ( 37.7 °C) expand Show data source
9.5 hPa at 20 °C expand Show data source
Vapor Density
3.66 (air = 1) expand Show data source
3.7 (vs air) expand Show data source
Hydrophobicity(logP)
3.15 [HANSCH,C ET AL. (1995)] expand Show data source
Viscosity
0.669 cP at 20 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Store Under Nitrogen expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DA0700000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1175 expand Show data source
1230 expand Show data source
1888 expand Show data source
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
1 expand Show data source
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
II expand Show data source
Australian Hazchem
3YE expand Show data source
Risk Statements
11-20 expand Show data source
11-23/24/25-39/23/24/25 expand Show data source
22-38-40-48/20/22 expand Show data source
45-46-23/24/25-36/37/38 expand Show data source
R:11-20 expand Show data source
R11 R20 expand Show data source
Safety Statements
16-24/25-29 expand Show data source
24/25-36/37 expand Show data source
26-36/37-45 expand Show data source
36/37 expand Show data source
53-23-26-36/37/39-45 expand Show data source
7-16-36/37-45 expand Show data source
S:16-29-24/25 expand Show data source
S2 S16 S24/25 S29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
Main Hazard
Flammable expand Show data source
NFPA704
NFPA 704 diagram
3
2
expand Show data source
Explode Limits
6.7 % expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H225-H332 expand Show data source
H302-H315-H351-H373 expand Show data source
H315-H351-H373 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P260-P280-P301 + P310-P311 expand Show data source
P281 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1175 3/PG 2 expand Show data source
UN 1230 3/PG 2 expand Show data source
UN 1888 6.1/PG 3 expand Show data source
UN 2810 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% expand Show data source
≥98.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
99% expand Show data source
99.8% expand Show data source
Concentration
0.1% in chloroform-d ("100%", 99.96 atom % D) expand Show data source
0.1% in chloroform-d (99.8 atom % D) expand Show data source
1% in chloroform-d expand Show data source
10% in chloroform-d (99.8 atom % D) expand Show data source
200 μg/mL in methanol expand Show data source
5% in chloroform-d (99.8 atom % D) expand Show data source
5000 μg/mL in methanol expand Show data source
Grade
analytical standard expand Show data source
anhydrous expand Show data source
NMR reference standard expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
SAJ special grade expand Show data source
Compostion
TMS, 0.01% expand Show data source
TMS, 0.1% expand Show data source
TMS, 1% expand Show data source
TMS, 2% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 5000 mg expand Show data source
Evaporation Residue
<0.0005% expand Show data source
Impurities
<0.002% water expand Show data source
<0.005% water(100 mL pkg) expand Show data source
≤0.3% toluene expand Show data source
Cation Traces
Al: ≤0.5 mg/kg expand Show data source
Ba: ≤0.1 mg/kg expand Show data source
Bi: ≤0.1 mg/kg expand Show data source
Ca: ≤0.5 mg/kg expand Show data source
Cd: ≤0.05 mg/kg expand Show data source
Co: ≤0.02 mg/kg expand Show data source
Cr: ≤0.02 mg/kg expand Show data source
Cu: ≤0.02 mg/kg expand Show data source
Fe: ≤0.1 mg/kg expand Show data source
K: ≤0.5 mg/kg expand Show data source
Li: ≤0.1 mg/kg expand Show data source
Mg: ≤0.1 mg/kg expand Show data source
Mn: ≤0.02 mg/kg expand Show data source
Mo: ≤0.1 mg/kg expand Show data source
Na: ≤0.5 mg/kg expand Show data source
Ni: ≤0.02 mg/kg expand Show data source
Pb: ≤0.1 mg/kg expand Show data source
Sr: ≤0.1 mg/kg expand Show data source
Zn: ≤0.1 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
NMR tube O.D. × L
10 mm × 8 in. expand Show data source
3 mm × 8 in. expand Show data source
5 mm × 8 in. expand Show data source
6.5 mm × 8 in. expand Show data source
8 mm × 8 in. expand Show data source
NMR tube wall thickness
0.24 mm , ultra-thin wall expand Show data source
0.24 mm , ultra-wall thickness expand Show data source
O.D.
5 mm expand Show data source
NMR tube O.D.
10 mm expand Show data source
3 mm expand Show data source
5 mm expand Show data source
Linear Formula
C6H5C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157971 external link
1 ml = approx. 0.87 g.
DrugBank - DB01722 external link
Item Information
Drug Groups experimental
External Links
Wikipedia
Sigma Aldrich - 487120 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 714917 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 736198 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 708046 external link
Features and Benefits
13C sensitivity
Sigma Aldrich - 710725 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 720291 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 703427 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 721026 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 717959 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 487104 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 612936 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 708054 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 487112 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 733768 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 551341 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 721018 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 717967 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 612065 external link
Features and Benefits
1H sensitivity
Sigma Aldrich - 296848 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
Sigma Aldrich - E12508 external link
Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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