3-benzoylbenzoic acid

• ChemBase ID: 108945
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: OC(=O)c1cc(ccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)
• InChIKey: AXJXRLHTQQONQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylbenzoic acid
• IUPAC Traditional name: 3-benzoylbenzoic acid
• Synonyms: m-BENZOYLBENZOIC ACID; 3-Benzoylbenzoic acid; Benzophenone-3-carboxylic acid; 3-Carboxybenzophenone; 3-苯甲酰苯甲酸

Database IDs

• CAS Number: 579-18-0
• EC Number: 000-000-0
• MDL Number: MFCD00002518
• Beilstein Number: 2212366
• PubChem SID: 24855834; 162095017
• PubChem CID: 101386

CALCULATED PROPERTIES

• Acid pKa: 3.9019432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4863594
• LogD (pH = 7.4): -0.122404516
• Log P: 3.0901818
• Molar Refractivity: 63.8897 cm^3
• Polarizability: 24.296114 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 164-166 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5COC6H4CO2H

DETAILS

MP Biomedicals - 05209328

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 261793

Packaging
5, 25 g in glass bottle