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6575-09-3 molecular structure
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2-chloro-6-methylbenzonitrile

ChemBase ID: 108908
Molecular Formular: C8H6ClN
Molecular Mass: 151.59294
Monoisotopic Mass: 151.01887688
SMILES and InChIs

SMILES:
Cc1c(C#N)c(Cl)ccc1
Canonical SMILES:
N#Cc1c(C)cccc1Cl
InChI:
InChI=1S/C8H6ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
InChIKey:
WQWQHJNUHQEGTN-UHFFFAOYSA-N

Cite this record

CBID:108908 http://www.chembase.cn/molecule-108908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-methylbenzonitrile
IUPAC Traditional name
2-chloro-6-methylbenzonitrile
Synonyms
2-CHLORO-6-METHYLBENZONITRILE
6-Chloro-o-tolunitrile
2-Chloro-6-methylbenzonitrile
2-Chloro-6-mehtylbenzonitrile
2-氯-6-甲基苄腈
2-氯-6-甲基苯甲腈
CAS Number
6575-09-3
EC Number
229-499-5
MDL Number
MFCD00001782
Beilstein Number
2246414
PubChem SID
24847645
162094939
PubChem CID
23053

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.946808  LogD (pH = 7.4) 2.946808 
Log P 2.946808  Molar Refractivity 41.6256 cm3
Polarizability 15.804141 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-81 °C(lit.) expand Show data source
79-83°C expand Show data source
Boiling Point
143 °C/38 mmHg(lit.) expand Show data source
143°C/38mm expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3439 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H3(CH3)CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209194 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 125083 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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