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251570-03-3 molecular structure
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2-(4-chloro-3-fluorophenyl)acetonitrile

ChemBase ID: 94437
Molecular Formular: C8H5ClFN
Molecular Mass: 169.5834032
Monoisotopic Mass: 169.00945507
SMILES and InChIs

SMILES:
Fc1c(ccc(c1)CC#N)Cl
Canonical SMILES:
N#CCc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey:
IDBYHCGSWMSFLY-UHFFFAOYSA-N

Cite this record

CBID:94437 http://www.chembase.cn/molecule-94437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chloro-3-fluorophenyl)acetonitrile
IUPAC Traditional name
2-(4-chloro-3-fluorophenyl)acetonitrile
Synonyms
3-Fluoro-4-chlorobenzyl cyanide
4-Chloro-3-fluorophenylacetonitrile
CAS Number
251570-03-3
MDL Number
MFCD04115860
PubChem SID
162081091
PubChem CID
3804414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3804414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.298306  H Acceptors
H Donor LogD (pH = 5.5) 2.4156895 
LogD (pH = 7.4) 2.415689  Log P 2.4156895 
Molar Refractivity 41.3661 cm3 Polarizability 15.465908 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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