(2S)-2-phenylpropanoic acid

• ChemBase ID: 147520
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C[C@@H](c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
• InChIKey: YPGCWEMNNLXISK-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenylpropanoic acid
• IUPAC Traditional name: (+)-hydratropic acid
• Synonyms: (S)-HTA; (S)-(+)-Hydratropic acid; (S)-(+)-2-Phenylpropionic acid; (S)-(+)-alpha-Methylphenylacetic acid; (S)-2-Phenylpropanoic acid; (S)-(+)-氢化阿托酸; (S)-(+)-2-苯基丙酸

Database IDs

• CAS Number: 7782-24-3
• MDL Number: MFCD00063139
• Beilstein Number: 2044507
• PubChem SID: 162241708; 24856916
• PubChem CID: 2724622

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.58787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1927402
• LogD (pH = 7.4): -0.5826448
• Log P: 2.1539805
• Molar Refractivity: 41.9401 cm^3
• Polarizability: 16.357811 Å^3

PROPERTIES

Physical Property

• Melting Point: 29-30 °C(lit.); 30-34°C
• Boiling Point: 115 °C/1 mmHg(lit.); 264-266°C
• Flash Point: >113 °C; >235.4 °F; 148°C(298°F)
• Density: 1.1 g/mL at 25 °C(lit.); 1.100
• Refractive Index: 1.5230; n20/D 1.522(lit.)
• Optical Rotation: [α]20/D +72°, c = 1.6 in chloroform; [α]20/D +75±3°, c = 1.6% in chloroform; +73 (c=1.6 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 97%; 98%
• Grade: purum
• Optical Purity: ee: 98% (HPLC)
• Linear Formula: CH3CH(C6H5)CO2H

DETAILS

Sigma Aldrich - 279900

Application
Chiral building block. Resolving agent
Packaging
1 g in glass bottle
250 mg in glass bottle