2-benzoylbenzoic acid

• ChemBase ID: 110009
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: OC(=O)c1ccccc1C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
• InChIKey: FGTYTUFKXYPTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylbenzoic acid
• IUPAC Traditional name: 2-benzoylbenzoic acid
• Synonyms: Benzophenone-2-carboxylic acid; 2-Benzoylbenzoic acid; 2-benzoylbenzoic acid; o-BENZOYLBENZOIC ACID; 2-Carboxybenzophenone; 二苯甲酮-2-羧酸; 邻苯甲酰苯甲酸; 2-苯甲酰苯甲酸

Database IDs

• CAS Number: 85-52-9
• EC Number: 201-612-2
• MDL Number: MFCD00002472
• Beilstein Number: 1107841
• PubChem SID: 24891569; 24847895; 162095926
• PubChem CID: 6813

CALCULATED PROPERTIES

• Acid pKa: 3.470825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0704769
• LogD (pH = 7.4): -0.29371315
• Log P: 3.0901818
• Molar Refractivity: 63.8897 cm^3
• Polarizability: 24.298689 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129 °C; 126-129 °C(lit.); 127-130°C
• Boiling Point: 257°C; 257-265 °C(lit.)

Safety Information

• RTECS: DG3600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ≥97.0% (T); 95+%; 98%; 98+%
• Grade: purum
• Ignition Residue: ~0.5%
• Linear Formula: C6H5COC6H4CO2H

DETAILS

MP Biomedicals - 05213371

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B12385

Packaging
25, 500 g in poly bottle

REFERENCES

• Primary and secondary alcohols can be protected as photolabile 2-benzoylbenzoate esters. Esterification can be accomplished in the presence of DCC/DMAP, and the ester is cleaved by photolysis in the presence of a reducing agent such as isopropanol or an amine, in which case the by-product is 3-phenylphthalide. The method has also been applied to the protection of thiols: J. Org. Chem., 61, 9455 (1996).