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80277-45-8 molecular structure
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3-chloro-4-fluorobenzoyl cyanide

ChemBase ID: 97286
Molecular Formular: C8H3ClFNO
Molecular Mass: 183.5669232
Monoisotopic Mass: 182.98871962
SMILES and InChIs

SMILES:
Clc1cc(ccc1F)C(=O)C#N
Canonical SMILES:
N#CC(=O)c1ccc(c(c1)Cl)F
InChI:
InChI=1S/C8H3ClFNO/c9-6-3-5(8(12)4-11)1-2-7(6)10/h1-3H
InChIKey:
BGSVXOFUWAZGGW-UHFFFAOYSA-N

Cite this record

CBID:97286 http://www.chembase.cn/molecule-97286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-fluorobenzoyl cyanide
IUPAC Traditional name
3-chloro-4-fluorobenzoyl cyanide
Synonyms
3-Chloro-4-fluorobenzoyl cyanide
(3-Chloro-4-fluorophenyl)(oxo)acetonitrile 98%
(3-Chloro-4-fluoro-phenyl)-oxo-acetonitrile
CAS Number
80277-45-8
MDL Number
MFCD04972720
PubChem SID
162083897
PubChem CID
44717493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4618497  LogD (pH = 7.4) 2.4618497 
Log P 2.4618497  Molar Refractivity 42.2562 cm3
Polarizability 15.605432 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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