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5728-46-1 molecular structure
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4-(4-cyanophenyl)benzoic acid

ChemBase ID: 40274
Molecular Formular: C14H9NO2
Molecular Mass: 223.22676
Monoisotopic Mass: 223.06332853
SMILES and InChIs

SMILES:
C(=O)(c1ccc(c2ccc(cc2)C#N)cc1)O
Canonical SMILES:
N#Cc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H9NO2/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8H,(H,16,17)
InChIKey:
KBNUZLPQQMVGPR-UHFFFAOYSA-N

Cite this record

CBID:40274 http://www.chembase.cn/molecule-40274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-cyanophenyl)benzoic acid
IUPAC Traditional name
4-(4-cyanophenyl)benzoic acid
Synonyms
4'-Cyano[1,1'-biphenyl]-4-carboxylic acid
CAS Number
5728-46-1
MDL Number
MFCD00438676
PubChem SID
162045037
PubChem CID
2757954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0681124  H Acceptors
H Donor LogD (pH = 5.5) 1.6899425 
LogD (pH = 7.4) 0.015440995  Log P 3.1341503 
Molar Refractivity 64.172 cm3 Polarizability 25.444452 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
263 - 266 °C expand Show data source
263-266°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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