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135-01-3 molecular structure
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1,2-diethylbenzene

ChemBase ID: 79343
Molecular Formular: C10H14
Molecular Mass: 134.21816
Monoisotopic Mass: 134.10955045
SMILES and InChIs

SMILES:
CCc1c(cccc1)CC
Canonical SMILES:
CCc1ccccc1CC
InChI:
InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
InChIKey:
KVNYFPKFSJIPBJ-UHFFFAOYSA-N

Cite this record

CBID:79343 http://www.chembase.cn/molecule-79343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diethylbenzene
IUPAC Traditional name
O-diethylbenzene
Synonyms
1,x-Diethylbenzene
1,2-Diethylbenzene
o-DIETHYLBENZENE
1,2-diethylbenzene
1,2-二乙苯
1,2-二乙基苯
CAS Number
135-01-3
25340-17-4
EC Number
205-170-1
MDL Number
MFCD00792900
MFCD00009258
Beilstein Number
1904392
PubChem SID
162044106
24859246
24859244
24894249
PubChem CID
8657

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.889226  LogD (pH = 7.4) 3.889226 
Log P 3.889226  Molar Refractivity 45.3424 cm3
Polarizability 17.618547 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-31 - -29°C expand Show data source
-31 °C(lit.) expand Show data source
-31°C expand Show data source
Boiling Point
180-182°C expand Show data source
183 °C(lit.) expand Show data source
183°C expand Show data source
Flash Point
131 °F expand Show data source
55 °C expand Show data source
55°C(131°F) expand Show data source
57°C expand Show data source
Auto Ignition Point
743 °F expand Show data source
Density
0.87 expand Show data source
0.88 g/mL at 25 °C(lit.) expand Show data source
0.880 expand Show data source
Refractive Index
1.5050 expand Show data source
n20/D 1.502(lit.) expand Show data source
n20/D 1.503 expand Show data source
Hydrophobicity(logP)
4.148 expand Show data source
Storage Warning
Flammable expand Show data source
RTECS
CZ5640000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2049 expand Show data source
UN2049 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
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
26-36 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
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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 2049 3/PG 3 expand Show data source
Purity
≥90% (GC) expand Show data source
≥99.0% (GC) expand Show data source
92% expand Show data source
95% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~0.5% 1,4-diethylbenzene expand Show data source
~5% 1,3-diethylbenzene expand Show data source
Linear Formula
C6H4(C2H5)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206943 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - OR2180 external link
Mixture of isomers, x=2,3,4
Sigma Aldrich - 32008 external link
Packaging
1, 5 mL in glass bottle
Sigma Aldrich - D90601 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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