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106-42-3 molecular structure
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1,4-dimethylbenzene

ChemBase ID: 3140
Molecular Formular: C8H10
Molecular Mass: 106.165
Monoisotopic Mass: 106.07825032
SMILES and InChIs

SMILES:
Cc1ccc(C)cc1
Canonical SMILES:
Cc1ccc(cc1)C
InChI:
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
InChIKey:
URLKBWYHVLBVBO-UHFFFAOYSA-N

Cite this record

CBID:3140 http://www.chembase.cn/molecule-3140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethylbenzene
1,4-xylene
IUPAC Traditional name
para-xylene
Synonyms
1,4-Dimethylbenzene
p-Xylene
Para-Xylene
1,4-Dimethylbenzene
p-Dimethylbenzene
p-Methyltoluene
1,4-Xylene
p-Xylol
Chromar
p-XYLENE REAGENT GRADE
p-XYLENE, CERTIFIED GRADE
p-Xylol
P-Xylene
1,4-二甲苯
对二甲苯
CAS Number
106-42-3
EC Number
203-396-5
MDL Number
MFCD00008556
Beilstein Number
1901563
Merck Index
1410081
PubChem SID
24872140
24857853
24890185
160966584
24859067
24848153
46505035
24890187
PubChem CID
7809
CHEMBL
31561
Chemspider ID
7521
KEGG ID
C06756
Unique Ingredient Identifier
6WAC1O477V
Wikipedia Title
P-Xylene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 3.0000887  LogD (pH = 7.4) 3.0000887 
Log P 3.0000887  Molar Refractivity 36.1404 cm3
Polarizability 13.927072 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 3.15  LOG S -2.72 
Solubility (Water) 2.01e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
very soluble in diethyl ether expand Show data source
very soluble in ethanol expand Show data source
Apperance
Colorless liquid
Colorless crystalline solid
expand Show data source
Melting Point
12-13 °C(lit.) expand Show data source
12-13°C expand Show data source
13.2°C expand Show data source
13.3 °C expand Show data source
Boiling Point
137-138°C expand Show data source
138 °C(lit.) expand Show data source
138.35°C expand Show data source
138.5 °C expand Show data source
Flash Point
24 °C (closed cup) expand Show data source
25 °C expand Show data source
25°C (77°F) expand Show data source
27°C(80°F) expand Show data source
77 °F expand Show data source
Auto Ignition Point
465 - 525 °C expand Show data source
984 °F expand Show data source
Density
.873 g/cm3 at 15 °C expand Show data source
0.861 g/mL expand Show data source
0.861 g/mL at 20 °C(lit.) expand Show data source
0.866 expand Show data source
Refractive Index
1.4950 expand Show data source
1.49582 expand Show data source
n20/D 1.495 expand Show data source
n20/D 1.495(lit.) expand Show data source
Vapor Pressure
11.5 hPa at 25 °C expand Show data source
9 mmHg ( 20 °C) expand Show data source
Vapor Density
3.7 (vs air) expand Show data source
Absorption Wavelength
λ: 294 nm Amax: 1.00 expand Show data source
λ: 320 nm Amax: 0.10 expand Show data source
λ: 350 nm Amax: 0.05 expand Show data source
λ: 380-400 nm Amax: 0.01 expand Show data source
Dipole Moment
0.07 D expand Show data source
Viscosity
0.7385 cP at 0 °C
0.6475 cP at 20 °C
expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
ZE2625000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1307 expand Show data source
UN1307 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3YE expand Show data source
Risk Statements
10-20/21-38 expand Show data source
R:10-20/21-38-53 expand Show data source
R10 R20 R21 R36 R38 expand Show data source
Safety Statements
25 expand Show data source
S:16-23-25-28-29-36/37/39 expand Show data source
S25 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
130 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Harmful or fatal if swallowed. Vapor harmful. Flammable liquid and vapor. expand Show data source
NFPA704
NFPA 704 diagram
3
2
0
expand Show data source
Explode Limits
7 % expand Show data source
GHS Hazard statements
H226-H312-H315-H332 expand Show data source
H226-H312-H332-H315 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
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 1307 3/PG 3 expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
anhydrous expand Show data source
CHROMASOLV® expand Show data source
for HPLC expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
REAGENT expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 5000 mg expand Show data source
Evaporation Residue
<0.0003% expand Show data source
<0.0005% expand Show data source
≤0.002% expand Show data source
Impurities
<0.002% water expand Show data source
<0.005% water(100 mL pkg) expand Show data source
<0.030% water expand Show data source
≤0.5% o- and m-xylene (GC) expand Show data source
≤0.5% toluene (GC) 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
λ
H2O reference expand Show data source
Linear Formula
C6H4(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158696 external link
Reagent Grade
GC Assay = Minimum 98%
Boiling Range = 137.0-138.0 °C
Specific Gravity at 15°C = 0.86
DrugBank - DB03463 external link
Drug information: experimental
Sigma Aldrich - 95680 external link
Packaging
5, 50 mL in glass bottle
Sigma Aldrich - 317195 external link
Packaging
1, 2 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 296333 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
Sigma Aldrich - 134449 external link
Packaging
1, 4 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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PATENTS

PATENTS

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INTERNET

INTERNET

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