(3S)-3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 151875
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1ccc(cc1)[C@H](CC(=O)O)O
• Canonical SMILES: O[C@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
• InChIKey: AYOLELPCNDVZKZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (3S)-3-hydroxy-3-phenylpropanoic acid
• Synonyms: (S)-(-)-3-Hydroxy-3-phenylpropionic acid; (3S)-3-hydroxy-3-phenylpropanoic acid; (S)-3-Hydroxy-3-phenylpropionic acid; (S)-(-)-3-羟基-3-苯基丙酸; (S)-3-羟基-3-苯基丙酸

Database IDs

• CAS Number: 36567-72-3
• MDL Number: MFCD00145262
• Beilstein Number: 3197773
• PubChem SID: 162246021; 24879988
• PubChem CID: 2735057

CALCULATED PROPERTIES

• Acid pKa: 4.3704977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17820908
• LogD (pH = 7.4): -1.9299093
• Log P: 0.9806592
• Molar Refractivity: 43.3281 cm^3
• Polarizability: 16.99465 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 117-119°C; 117-120 °C
• Optical Rotation: [α]20/D -22.5±1°, c = 4% in methanol; -22 (c=4 in methanol)
• Hydrophobicity(logP): 0.623

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 95%; 98+%
• Empirical Formula (Hill Notation): C9H10O3

DETAILS

Sigma Aldrich - 56193

Packaging
1 g in glass bottle