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114691-92-8 molecular structure
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4-(4-acetylphenyl)benzoic acid

ChemBase ID: 91546
Molecular Formular: C15H12O3
Molecular Mass: 240.25398
Monoisotopic Mass: 240.07864424
SMILES and InChIs

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

Cite this record

CBID:91546 http://www.chembase.cn/molecule-91546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-acetylphenyl)benzoic acid
IUPAC Traditional name
4-(4-acetylphenyl)benzoic acid
Synonyms
4-(4-Acetylphenyl)benzoic acid
4'-(4-Carboxyphenyl)acetophenone
4'-Acetyl-4-carboxybiphenyl
4'-Acetyl-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
114691-92-8
MDL Number
MFCD00230828
PubChem SID
162078245
PubChem CID
4199915

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4199915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.063246  H Acceptors
H Donor LogD (pH = 5.5) 1.3868386 
LogD (pH = 7.4) -0.28597647  Log P 2.8357017 
Molar Refractivity 68.8532 cm3 Polarizability 27.343758 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
281-284°C expand Show data source
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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