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964-68-1 molecular structure
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(4-benzoylphenyl)(carboxyoxy)methanone

ChemBase ID: 180125
Molecular Formular: C15H10O5
Molecular Mass: 270.2369
Monoisotopic Mass: 270.05282342
SMILES and InChIs

SMILES:
O(C(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)O
Canonical SMILES:
O=C(c1ccccc1)c1ccc(cc1)C(=O)OC(=O)O
InChI:
InChI=1S/C15H10O5/c16-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(17)20-15(18)19/h1-9H,(H,18,19)
InChIKey:
FHLKQSNJVRVQJO-UHFFFAOYSA-N

Cite this record

CBID:180125 http://www.chembase.cn/molecule-180125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-benzoylphenyl)(carboxyoxy)methanone
IUPAC Traditional name
(4-benzoylphenyl)(carboxyoxy)methanone
Synonyms
Benzophenone-4,4-Dicarboxylic acid
CAS Number
964-68-1
PubChem SID
164236035
PubChem CID
53484265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB85505 external link Add to cart Please log in.
Data Source Data ID
PubChem 53484265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2401514  H Acceptors
H Donor LogD (pH = 5.5) 3.6018453 
LogD (pH = 7.4) 2.487345  Log P 3.674405 
Molar Refractivity 70.1825 cm3 Polarizability 26.937658 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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