2-(4-hydroxybenzoyl)benzoic acid

• ChemBase ID: 89353
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: O=C(c1c(cccc1)C(=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
• InChIKey: YGTUPRIZNBMOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxybenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-hydroxybenzoyl)benzoic acid
• Synonyms: 2-(4-Hydroxybenzoyl)benzoic acid; 2-[(4-Hydroxyphenyl)carbonyl]benzoic acid; 4'-Hydroxybenzophenone-2-carboxylic acid; 2-(4-HYDROXYBENZOYL) BENZOIC ACID; 2-(4-Hydroxybenzoyl)benzoic acid

Database IDs

• CAS Number: 85-57-4; 54996-37-1
• MDL Number: MFCD00016507
• PubChem SID: 162076233
• PubChem CID: 6814

CALCULATED PROPERTIES

• Acid pKa: 3.4947164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7879333
• LogD (pH = 7.4): -0.72271097
• Log P: 2.7866163
• Molar Refractivity: 65.8706 cm^3
• Polarizability: 24.914469 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05210639

MP Biomedicals Rare Chemical collection