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608-23-1 molecular structure
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1-chloro-2,3-dimethylbenzene

ChemBase ID: 8847
Molecular Formular: C8H9Cl
Molecular Mass: 140.61006
Monoisotopic Mass: 140.03927797
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C)C)Cl
Canonical SMILES:
Cc1c(C)cccc1Cl
InChI:
InChI=1S/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
InChIKey:
NVLHGZIXTRYOKT-UHFFFAOYSA-N

Cite this record

CBID:8847 http://www.chembase.cn/molecule-8847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2,3-dimethylbenzene
IUPAC Traditional name
1-chloro-2,3-dimethylbenzene
Synonyms
3-Chloro-o-xylene
1-Chloro-2,3-dimethylbenzene
3-Chloro-o-xylene
2,3-Dimethylchlorobenzene 98%
3-Chloro-1,2-dimethylbenzene
1-Chloro-2,3-dimethylbenzene
3-Chloro-1,2-dimethylbenzene
3-Chloro-o-xylene
3-氯邻二甲苯
3-氯-1,2-二甲苯
3-氯-邻二甲苯
CAS Number
608-23-1
MDL Number
MFCD00060689
PubChem SID
160972154
24877647
PubChem CID
32884

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 15.717661 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)
Boiling Point
194 °C(lit.) expand Show data source
194°C expand Show data source
78°C/22mm expand Show data source
Flash Point
163.4 °F expand Show data source
73 °C expand Show data source
73°C expand Show data source
Density
1.06 expand Show data source
1.1 g/mL at 25 °C(lit.) expand Show data source
1.100 expand Show data source
Refractive Index
1.5320 expand Show data source
n20/D 1.532(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
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 529109 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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