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1261960-89-7 molecular structure
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4-(3-cyanophenyl)-3-fluorobenzoic acid

ChemBase ID: 292209
Molecular Formular: C14H8FNO2
Molecular Mass: 241.2172232
Monoisotopic Mass: 241.05390672
SMILES and InChIs

SMILES:
O=C(c1ccc(c2cccc(C#N)c2)c(F)c1)O
Canonical SMILES:
N#Cc1cccc(c1)c1ccc(cc1F)C(=O)O
InChI:
InChI=1S/C14H8FNO2/c15-13-7-11(14(17)18)4-5-12(13)10-3-1-2-9(6-10)8-16/h1-7H,(H,17,18)
InChIKey:
XEHSASRBHSRGRM-UHFFFAOYSA-N

Cite this record

CBID:292209 http://www.chembase.cn/molecule-292209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-cyanophenyl)-3-fluorobenzoic acid
IUPAC Traditional name
4-(3-cyanophenyl)-3-fluorobenzoic acid
Synonyms
3'-Cyano-2-fluoro-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
1261960-89-7
MDL Number
MFCD16509408
PubChem SID
180677740
PubChem CID
53211654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239905 Please log in.
Data Source Data ID
PubChem 53211654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8293812  H Acceptors
H Donor LogD (pH = 5.5) 1.6030289 
LogD (pH = 7.4) 0.028209545  Log P 3.2768521 
Molar Refractivity 64.3884 cm3 Polarizability 25.081131 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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