bis(2-hydroxy-2-phenylpropanoic acid) hydrate

• ChemBase ID: 139002
• Molecular Formular: C18H22O7
• Molecular Mass: 350.36308
• Monoisotopic Mass: 350.13655304
• SMILES: CC(c1ccccc1)(C(=O)O)O.CC(c1ccccc1)(C(=O)O)O.O
• Canonical SMILES: OC(=O)C(c1ccccc1)(O)C.OC(=O)C(c1ccccc1)(O)C.O
• InChI: InChI=1S/2C9H10O3.H2O/c2*1-9(12,8(10)11)7-5-3-2-4-6-7;/h2*2-6,12H,1H3,(H,10,11);1H2
• InChIKey: BCZRQUYXNLVFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxy-2-phenylpropanoic acid) hydrate
• IUPAC Traditional name: bis(atrolactic acid) hydrate
• Synonyms: 2-Hydroxy-2-phenylpropionic acid hemihydrate; 2-Phenyllactic acid; DL-Atrolactic acid hemihydrate; 2-羟基-2-苯丙酸 半水合物; 2-苯基乳酸; DL-阿卓乳酸 半水合物

Database IDs

• CAS Number: 515-30-0
• EC Number: 208-196-1
• MDL Number: MFCD08059583
• Beilstein Number: 2208528
• PubChem SID: 24847132; 162233253
• PubChem CID: 16211206

CALCULATED PROPERTIES

• Acid pKa: 3.812778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3612535
• LogD (pH = 7.4): -1.9278667
• Log P: 1.3286015
• Molar Refractivity: 43.4171 cm^3
• Polarizability: 16.992903 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 98%
• Linear Formula: C6H5C(CH3)(OH)COOH · 0.5H2O