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95-75-0 molecular structure
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1,2-dichloro-4-methylbenzene

ChemBase ID: 108669
Molecular Formular: C7H6Cl2
Molecular Mass: 161.02854
Monoisotopic Mass: 159.98465555
SMILES and InChIs

SMILES:
Cc1ccc(Cl)c(Cl)c1
Canonical SMILES:
Cc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey:
WYUIWKFIFOJVKW-UHFFFAOYSA-N

Cite this record

CBID:108669 http://www.chembase.cn/molecule-108669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dichloro-4-methylbenzene
IUPAC Traditional name
3,4-dichlorotoluene
Synonyms
3,4-DICHLOROTOLUENE
3,4-Dichlorotoluene
1,2-Dichloro-4-methylbenzene
3,4-二氯甲苯
CAS Number
95-75-0
EC Number
202-447-9
MDL Number
MFCD00000556
Beilstein Number
1931687
PubChem SID
24869596
24862544
162094174
24849924
PubChem CID
7256

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6947565  LogD (pH = 7.4) 3.6947565 
Log P 3.6947565  Molar Refractivity 40.7088 cm3
Polarizability 15.86107 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
ca -15°C expand Show data source
Boiling Point
200.5 °C/741 mmHg(lit.) expand Show data source
200-202°C expand Show data source
Flash Point
194 °F expand Show data source
85°C(185°F) expand Show data source
90 °C expand Show data source
Density
1.251 expand Show data source
1.251 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5470 expand Show data source
n20/D 1.547 expand Show data source
n20/D 1.547(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
UN3082 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
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
57 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Hazard statements
H227-H401-H411 expand Show data source
GHS Precautionary statements
P210-P280-P273-P370+P378A-P403+P235-P501A 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3Cl2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208255 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 161365 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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