(2S)-2-phenylbutanoic acid

• ChemBase ID: 140090
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC[C@@H](c1ccccc1)C(=O)O
• Canonical SMILES: CC[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
• InChIKey: OFJWFSNDPCAWDK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenylbutanoic acid
• IUPAC Traditional name: (2S)-2-phenylbutanoic acid
• Synonyms: (S)-(+)-2-Phenylbutyric acid; (S)-(+)-alpha-Ethylphenylacetic acid; (S)-(+)-2-苯基丁酸; (S)-(+)-2-苯丁酸

Database IDs

• CAS Number: 4286-15-1
• MDL Number: MFCD00063164
• Beilstein Number: 2045208
• PubChem SID: 24856913; 162234334
• PubChem CID: 785329

CALCULATED PROPERTIES

• Acid pKa: 4.661357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7019858
• LogD (pH = 7.4): -0.07572739
• Log P: 2.5985491
• Molar Refractivity: 46.5411 cm^3
• Polarizability: 18.198986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270-272°C; 98-100 °C/0.3 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.055; 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; n20/D 1.516(lit.)
• Optical Rotation: [α]19/D +92°, c = 0.9 in toluene; +95 (c=5 in toluene)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/38
• Safety Statements: 23-26-36/37; 23-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H302
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C2H5CH(C6H5)CO2H

DETAILS

Sigma Aldrich - 279889

Application
Chiral building block. Resolving agent
Packaging
1, 5 g in glass bottle