(1S)-1-phenylprop-2-en-1-ol

• ChemBase ID: 152171
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C=C[C@@H](c1ccccc1)O
• Canonical SMILES: C=C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9-10H,1H2/t9-/m0/s1
• InChIKey: MHHJQVRGRPHIMR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylprop-2-en-1-ol
• IUPAC Traditional name: (1S)-1-phenylprop-2-en-1-ol
• Synonyms: (S)-α-Vinylbenzyl alcohol; (S)-1-Phenyl-2-propen-1-ol; (S)-α-乙烯基苯甲醇; (S)-1-苯基-2-丙烯-1-醇

Database IDs

• CAS Number: 39623-35-3
• MDL Number: MFCD00210082
• Beilstein Number: 5476649
• PubChem SID: 162246316; 24887393
• PubChem CID: 10197720

CALCULATED PROPERTIES

• Acid pKa: 14.129273
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.996913
• LogD (pH = 7.4): 1.9969128
• Log P: 1.996913
• Molar Refractivity: 41.7068 cm^3
• Polarizability: 16.25213 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.021 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.543
• Optical Rotation: [α]20/D -1.0±0.5°, c = 3.2% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥97:3 (GC)
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 78974

Packaging
500 mg in glass bottle