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147381-62-2 molecular structure
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4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile

ChemBase ID: 95040
Molecular Formular: C14H7ClF3NO
Molecular Mass: 297.6596896
Monoisotopic Mass: 297.01682619
SMILES and InChIs

SMILES:
Clc1ccc(cc1)c1cc(c(c(c1)C(F)(F)F)C#N)O
Canonical SMILES:
N#Cc1c(O)cc(cc1C(F)(F)F)c1ccc(cc1)Cl
InChI:
InChI=1S/C14H7ClF3NO/c15-10-3-1-8(2-4-10)9-5-12(14(16,17)18)11(7-19)13(20)6-9/h1-6,20H
InChIKey:
JTJAFFNQUGGOQN-UHFFFAOYSA-N

Cite this record

CBID:95040 http://www.chembase.cn/molecule-95040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile
IUPAC Traditional name
4-(4-chlorophenyl)-2-hydroxy-6-(trifluoromethyl)benzonitrile
Synonyms
4'-Chloro-3-hydroxy-5-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile 98%
CAS Number
147381-62-2
MDL Number
MFCD07777131
PubChem SID
162081691
PubChem CID
26985439

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26985439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5759106  H Acceptors
H Donor LogD (pH = 5.5) 4.651293 
LogD (pH = 7.4) 4.4352593  Log P 4.6548953 
Molar Refractivity 69.6752 cm3 Polarizability 26.616543 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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