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

• ChemBase ID: 152246
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C#C[C@@H](c1ccccc1)O
• Canonical SMILES: O[C@H](c1ccccc1)C#C
• InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m0/s1
• InChIKey: UIGLAZDLBZDVBL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylprop-2-yn-1-ol
• IUPAC Traditional name: (1S)-1-phenylprop-2-yn-1-ol
• Synonyms: (S)-α-Ethynylbenzyl alcohol; (S)-1-Phenyl-2-propyn-1-ol; (S)-α-乙炔苯甲醇; (S)-1-苯基-2-丙炔-1-醇

Database IDs

• CAS Number: 64599-56-0
• MDL Number: MFCD00210084
• Beilstein Number: 3195858
• PubChem SID: 162246391; 24887395
• PubChem CID: 6999870

CALCULATED PROPERTIES

• Acid pKa: 12.959856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4937462
• LogD (pH = 7.4): 1.493745
• Log P: 1.4937462
• Molar Refractivity: 40.1243 cm^3
• Polarizability: 15.378632 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 210.2 °F; 99 °C
• Density: 1.067 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.551
• Optical Rotation: [α]20/D +28±2°, c = 3.2% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥98:2 (HPLC)
• Empirical Formula (Hill Notation): C9H8O

DETAILS

Sigma Aldrich - 78978

Caution
may discolor to yellow during storage
Packaging
500 mg in glass bottle