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6781-98-2 molecular structure
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2-chloro-1,3-dimethylbenzene

ChemBase ID: 8636
Molecular Formular: C8H9Cl
Molecular Mass: 140.61006
Monoisotopic Mass: 140.03927797
SMILES and InChIs

SMILES:
Clc1c(C)cccc1C
Canonical SMILES:
Cc1cccc(c1Cl)C
InChI:
InChI=1S/C8H9Cl/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
InChIKey:
VDXLAYAQGYCQEO-UHFFFAOYSA-N

Cite this record

CBID:8636 http://www.chembase.cn/molecule-8636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,3-dimethylbenzene
IUPAC Traditional name
2-chloro-1,3-dimethylbenzene
Synonyms
2-Chloro-m-xylene
2-Chloro-1,3-dimethylbenzene 99%
2-Chloro-1,3-dimethylbenzene
2-Chloro-m-xylene
2-Chloro-m-xylene
2-Chloro-1,3-dimethylbenzene
2-氯间二甲苯
2-氯间二甲苯
2-氯-1,3-二甲苯
CAS Number
6781-98-2
EC Number
229-843-4
MDL Number
MFCD00000565
Beilstein Number
2040954
PubChem SID
24856699
160971943
PubChem CID
32885

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6041334  LogD (pH = 7.4) 3.6041334 
Log P 3.6041334  Molar Refractivity 40.9452 cm3
Polarizability 15.717313 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
-36 °C(lit.) expand Show data source
-36°C expand Show data source
Boiling Point
182-183 °C(lit.) expand Show data source
182-183°C expand Show data source
182-183°C expand Show data source
Flash Point
145.4 °F expand Show data source
63 °C expand Show data source
63°C expand Show data source
63°C(145°F) expand Show data source
Density
1.053 expand Show data source
1.06 expand Show data source
1.061 expand Show data source
1.061 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5270 expand Show data source
n20/D 1.527(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
(CH3)2C6H3Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 276308 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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