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261762-95-2 molecular structure
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2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile

ChemBase ID: 7132
Molecular Formular: C9H7ClFN
Molecular Mass: 183.6099832
Monoisotopic Mass: 183.02510513
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)CC#N)F)C
Canonical SMILES:
N#CCc1c(Cl)ccc(c1F)C
InChI:
InChI=1S/C9H7ClFN/c1-6-2-3-8(10)7(4-5-12)9(6)11/h2-3H,4H2,1H3
InChIKey:
CLBCEUZXYYSRHL-UHFFFAOYSA-N

Cite this record

CBID:7132 http://www.chembase.cn/molecule-7132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
IUPAC Traditional name
2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
Synonyms
6-Chloro-2-fluoro-3-methylphenylacetonitrile
CAS Number
261762-95-2
MDL Number
MFCD01631374
PubChem SID
160970439
PubChem CID
2773692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.586522  H Acceptors
H Donor LogD (pH = 5.5) 2.9291105 
LogD (pH = 7.4) 2.9290826  Log P 2.929111 
Molar Refractivity 46.4073 cm3 Polarizability 17.196564 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
TOXIC expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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