(2R)-2-hydroxy-2-phenylbutanoic acid

• ChemBase ID: 140776
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CC[C@@](c1ccccc1)(C(=O)O)O
• Canonical SMILES: CC[C@@](c1ccccc1)(C(=O)O)O
• InChI: InChI=1S/C10H12O3/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H,11,12)/t10-/m1/s1
• InChIKey: QYCBZFRDGXIZIP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-2-phenylbutanoic acid
• IUPAC Traditional name: (2R)-2-hydroxy-2-phenylbutanoic acid
• Synonyms: (R)-2-Hydroxy-2-phenylbutyric acid; (R)-2-羟基-2-苯基丁酸

Database IDs

• CAS Number: 3966-31-2
• MDL Number: MFCD09998275
• PubChem SID: 162235016
• PubChem CID: 7188281

CALCULATED PROPERTIES

• Acid pKa: 3.9045527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24981667
• LogD (pH = 7.4): -1.3601098
• Log P: 1.8511239
• Molar Refractivity: 47.9411 cm^3
• Polarizability: 18.82754 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-113 °C
• Optical Rotation: [α]20/D -27.0°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H12O3