4-benzoylbenzoic acid

• ChemBase ID: 78386
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: OC(=O)c1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
• InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylbenzoic acid
• IUPAC Traditional name: benzoic acid, 4-benzoyl-
• Synonyms: Benzophenone-4-carboxylic acid; 4-Benzoylbenzoic acid; 4-Carboxybenzophenone; (4-Carboxyphenyl)(phenyl)methanone; 4-Benzoylbenzoic acid; p-BENZOYLBENZOIC ACID; 二苯甲酮-4-羧酸; 4-苯甲酰苯甲酸; 4-苯(甲)酰苯甲酸

Database IDs

• CAS Number: 611-95-0
• EC Number: 210-286-0
• MDL Number: MFCD00002560
• Beilstein Number: 1960224
• PubChem SID: 24847894; 24891570; 162043155
• PubChem CID: 69147

CALCULATED PROPERTIES

• Acid pKa: 3.7570713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3465157
• LogD (pH = 7.4): -0.19139047
• Log P: 3.0901818
• Molar Refractivity: 63.8897 cm^3
• Polarizability: 24.296652 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198°C; 198-200 °C; 198-200 °C(lit.); 198-200°C; 198-200°C

Safety Information

• Storage Warning: Irritant
• RTECS: DG3650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: ≥98.0% (T); 99%
• Grade: purum
• Linear Formula: C6H5COC6H4CO2H

DETAILS

MP Biomedicals - 05205264

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B12407

Packaging
25 g in poly bottle
5 g in glass bottle