(2R)-2-phenylbutanoic acid

• ChemBase ID: 144760
• 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-/m1/s1
• InChIKey: OFJWFSNDPCAWDK-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938-79-4
• MDL Number: MFCD00063165
• Beilstein Number: 2327346; 2045208
• PubChem SID: 24856912; 162238972
• PubChem CID: 785330

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: 102-104 °C/0.4 mmHg(lit.); 270-272°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.055; 1.055 g/mL at 20 °C(lit.); 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; n20/D 1.516
• Optical Rotation: [α]20/D -93°, c = 0.9 in toluene; [α]20/D -95±3°, c = 5% 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: 23-36; 26-36/37
• 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: ≥98.0% (sum of enantiomers, GC); 98+%; 99%
• Grade: purum
• Linear Formula: CH3CH2CH(C6H5)CO2H
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 279870

Packaging
1 g in glass bottle

Sigma Aldrich - 78241

Other Notes
Chiral derivatizing agent used for the determination of absolute configuration of sec. alcohols, amines and thiols1,2