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85-58-5 molecular structure
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4-(2-carboxybenzoyl)benzoic acid

ChemBase ID: 90182
Molecular Formular: C15H10O5
Molecular Mass: 270.2369
Monoisotopic Mass: 270.05282342
SMILES and InChIs

SMILES:
OC(=O)c1c(cccc1)C(=O)c1ccc(cc1)C(=O)O
Canonical SMILES:
O=C(c1ccccc1C(=O)O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C15H10O5/c16-13(9-5-7-10(8-6-9)14(17)18)11-3-1-2-4-12(11)15(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKey:
RWHRIIMYBNGFEV-UHFFFAOYSA-N

Cite this record

CBID:90182 http://www.chembase.cn/molecule-90182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-carboxybenzoyl)benzoic acid
2-(4-carboxybenzoyl)benzoic acid
IUPAC Traditional name
4-(2-carboxybenzoyl)benzoic acid
2-(4-carboxybenzoyl)benzoic acid
Synonyms
2,4'-DICARBOXY BENZOPHENONE
2-(4-Carboxybenzoyl)benzoic acid
Benzophenone-2,4'-dicarboxylic acid
CAS Number
85-58-5
PubChem SID
162077022
PubChem CID
221116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 221116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2631214  H Acceptors
H Donor LogD (pH = 5.5) -1.0519674 
LogD (pH = 7.4) -3.927583  Log P 2.7477646 
Molar Refractivity 71.1459 cm3 Polarizability 26.667831 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220756 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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