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54454-12-5 molecular structure
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3-chloro-2-methylbenzonitrile

ChemBase ID: 7223
Molecular Formular: C8H6ClN
Molecular Mass: 151.59294
Monoisotopic Mass: 151.01887688
SMILES and InChIs

SMILES:
C(#N)c1c(C)c(Cl)ccc1
Canonical SMILES:
N#Cc1cccc(c1C)Cl
InChI:
InChI=1S/C8H6ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
InChIKey:
FKFZTNLSUJCIMG-UHFFFAOYSA-N

Cite this record

CBID:7223 http://www.chembase.cn/molecule-7223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-methylbenzonitrile
IUPAC Traditional name
3-chloro-2-methylbenzonitrile
Synonyms
2-Chloro-6-cyanotoluene
3-Chloro-o-tolunitrile
3-Chloro-2-methylbenzonitrile
3-Chloro-2-methylbenzonitrile
3-氯-2-甲基苯甲腈
CAS Number
54454-12-5
MDL Number
MFCD00045598
Beilstein Number
2613370
PubChem SID
160970530
PubChem CID
521508

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 15.785883 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
20-23°C expand Show data source
20-23°C expand Show data source
21-23°C expand Show data source
Boiling Point
120°C/22mm expand Show data source
120°C/22mm expand Show data source
Refractive Index
1.5530 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download 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
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
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
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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