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88038-94-2 molecular structure
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4-(4-propylphenyl)benzoic acid

ChemBase ID: 302016
Molecular Formular: C16H16O2
Molecular Mass: 240.29704
Monoisotopic Mass: 240.11502975
SMILES and InChIs

SMILES:
CCCc1ccc(cc1)c1ccc(cc1)C(=O)O
Canonical SMILES:
CCCc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)
InChIKey:
HCPBURTZSXRGBN-UHFFFAOYSA-N

Cite this record

CBID:302016 http://www.chembase.cn/molecule-302016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-propylphenyl)benzoic acid
IUPAC Traditional name
4-(4-propylphenyl)benzoic acid
Synonyms
4-(4-n-Propylphenyl)benzoic acid
4'-n-Propylbiphenyl-4-carboxylic acid
4'-Propyl-[1,1'-Biphenyl]-4-carboxylic acid
4'-正丙基-4-联苯基羧酸
CAS Number
88038-94-2
MDL Number
MFCD00017335
Beilstein Number
6314193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0761256  H Acceptors
H Donor LogD (pH = 5.5) 3.244067 
LogD (pH = 7.4) 1.5668199  Log P 4.680613 
Molar Refractivity 72.6936 cm3 Polarizability 29.100298 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224-228°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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