2,3-bis(benzoyloxy)butanedioic acid hydrate

• ChemBase ID: 295391
• Molecular Formular: C18H16O9
• Molecular Mass: 376.31424
• Monoisotopic Mass: 376.07943209
• SMILES: c1ccc(cc1)C(=O)OC(C(C(=O)O)OC(=O)c1ccccc1)C(=O)O.O
• Canonical SMILES: OC(=O)C(C(C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.O
• InChI: InChI=1S/C18H14O8.H2O/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);1H2
• InChIKey: DXDIHODZARUBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(benzoyloxy)butanedioic acid hydrate
• IUPAC Traditional name: 2,3-bis(benzoyloxy)butanedioic acid hydrate
• Synonyms: (+)-Dibenzoyl-D-tartaric acid monohydrate; (-)-Dibenzoyl-L-tartaric acid monohydrate; (+)-二苯甲酰基-D-酒石酸单水合物; (-)-二苯甲酰-L-酒石酸单水化合物

Database IDs

• CAS Number: 80822-15-7; 62708-56-9
• EC Number: 220-374-0; 241-097-1
• MDL Number: MFCD00150722; MFCD00149119
• Beilstein Number: 6121616
• PubChem SID: 180680922
• PubChem CID: 2723865

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: 87-91°C; 90-92°C
• Optical Rotation: +109 (c=2 in ethanol)

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%