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51012-21-6 molecular structure
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4-(chlorodifluoromethyl)benzonitrile

ChemBase ID: 97196
Molecular Formular: C8H4ClF2N
Molecular Mass: 187.5738664
Monoisotopic Mass: 187.00003325
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)C(Cl)(F)F
Canonical SMILES:
N#Cc1ccc(cc1)C(Cl)(F)F
InChI:
InChI=1S/C8H4ClF2N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChIKey:
HMHWTRCQAAXYJB-UHFFFAOYSA-N

Cite this record

CBID:97196 http://www.chembase.cn/molecule-97196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chlorodifluoromethyl)benzonitrile
IUPAC Traditional name
4-(chlorodifluoromethyl)benzonitrile
Synonyms
4-(Chlorodifluoromethyl)benzonitrile 98%
CAS Number
51012-21-6
MDL Number
MFCD04972712
PubChem SID
162083808
PubChem CID
11745369

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11745369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.913877  LogD (pH = 7.4) 2.913877 
Log P 2.913877  Molar Refractivity 42.5881 cm3
Polarizability 15.420816 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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