(2S)-2-phenylpropan-1-ol

• ChemBase ID: 139017
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: C[C@H](CO)c1ccccc1
• Canonical SMILES: OC[C@H](c1ccccc1)C
• InChI: InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1
• InChIKey: RNDNSYIPLPAXAZ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenylpropan-1-ol
• IUPAC Traditional name: (2S)-2-phenylpropan-1-ol
• Synonyms: (S)-β-Methylphenethyl alcohol; (S)-2-Phenyl-1-propanol; (S)-(-)-2-Phenyl-1-propanol; (S)-β-甲基苯乙醇; (S)-2-苯基-1-丙醇; (S)-(-)-2-苯基-1-丙醇

Database IDs

• CAS Number: 37778-99-7
• MDL Number: MFCD00145249
• Beilstein Number: 2500176
• PubChem SID: 24887386; 24869853; 162233268
• PubChem CID: 447661

CALCULATED PROPERTIES

• Acid pKa: 15.38617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8595301
• LogD (pH = 7.4): 1.8595301
• Log P: 1.8595301
• Molar Refractivity: 42.1005 cm^3
• Polarizability: 16.409756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.); 220°C
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 0.975; 1 g/mL at 25 °C(lit.)
• Refractive Index: 1.5260; n20/D 1.526(lit.); n20/D 1.527
• Optical Rotation: [α]20/D -15.0±1°, c = 1% in toluene; [α]22/D -17°, neat; -18 (neat)

Safety Information

• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 98%; 98+%
• Grade: purum
• Linear Formula: CH3CH(C6H5)CH2OH