2,3-bis(benzoyloxy)butanedioic acid

• ChemBase ID: 294422
• Molecular Formular: C18H14O8
• Molecular Mass: 358.29896
• Monoisotopic Mass: 358.06886741
• SMILES: c1ccccc1C(=O)OC(C(OC(=O)c1ccccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)
• InChIKey: YONLFQNRGZXBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(benzoyloxy)butanedioic acid
• IUPAC Traditional name: 2,3-bis(benzoyloxy)butanedioic acid
• Synonyms: (+)-Dibenzoyl-D-tartaric acid; (-)-Dibenzoyl-L-tartaric acid, anhydrous; (-)-二苯甲酰-L-酒石酸, 无水

Database IDs

• CAS Number: 17026-42-5; 2743-38-6
• EC Number: 220-374-0
• MDL Number: MFCD00003074; MFCD00063222
• PubChem SID: 180679953
• PubChem CID: 86498

CALCULATED PROPERTIES

• Acid pKa: 2.7658303
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33519888
• LogD (pH = 7.4): -2.942197
• Log P: 3.1618
• Molar Refractivity: 85.8574 cm^3
• Polarizability: 33.62523 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• RTECS: WW8070000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313

Product Information

• Purity: 98%; 99%