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MFCD04039045 molecular structure
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3-(4-acetylphenyl)benzoic acid

ChemBase ID: 91545
Molecular Formular: C15H12O3
Molecular Mass: 240.25398
Monoisotopic Mass: 240.07864424
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)c1ccc(cc1)C(=O)C)O
Canonical SMILES:
CC(=O)c1ccc(cc1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C15H12O3/c1-10(16)11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9H,1H3,(H,17,18)
InChIKey:
VKTBJVVRKRBWDI-UHFFFAOYSA-N

Cite this record

CBID:91545 http://www.chembase.cn/molecule-91545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-acetylphenyl)benzoic acid
IUPAC Traditional name
3-(4-acetylphenyl)benzoic acid
Synonyms
4'-Acetyl[1,1'-biphenyl]-3-carboxylic acid
MDL Number
MFCD04039045
PubChem SID
162078244
PubChem CID
4138869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7313 external link Add to cart Please log in.
Data Source Data ID
PubChem 4138869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9980967  H Acceptors
H Donor LogD (pH = 5.5) 1.3243924 
LogD (pH = 7.4) -0.3244591  Log P 2.8357017 
Molar Refractivity 68.8532 cm3 Polarizability 27.34305 Å3
Polar Surface Area 54.37 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

INTERNET

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