1-phenylprop-2-yn-1-ol

• ChemBase ID: 150000
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C#CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)C#C
• InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
• InChIKey: UIGLAZDLBZDVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylprop-2-yn-1-ol
• IUPAC Traditional name: benzenemethanol, α-ethynyl-
• Synonyms: (±)-α-Ethynylbenzyl alcohol; (±)-1-Phenyl-2-propyn-1-ol; (±)-3-Hydroxy-3-phenyl-1-propyne; 1-Phenylpropargyl alcohol; 1-Phenyl-2-propyn-1-ol; (±)-1-Phenyl-2-propyn-1-ol; alpha-Ethynylbenzyl alcohol; (±)-α-乙炔苯甲醇; (±)-1-苯基-2-丙炔-1-醇; (±)-3-羟基-3-苯基-1-丙炔; 1-苯基炔丙醇; 1-苯基-2-丙炔-1-醇; (±)-1-苯基-2-丙炔-1-醇

Database IDs

• CAS Number: 4187-87-5
• EC Number: 224-064-6
• MDL Number: MFCD00021860
• Beilstein Number: 742365
• PubChem SID: 24887396; 24853579; 162244162
• PubChem CID: 20155

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

• Melting Point: 22-23 °C(lit.); 26-30°C
• Boiling Point: 135-136 °C/13 mmHg(lit.); 231-233°C
• Flash Point: 210.2 °F; 99 °C; 99°C(210°F)
• Density: 1.087; 1.087 g/mL at 25 °C(lit.)
• Refractive Index: 1.5500; n20/D 1.549(lit.); n20/D 1.552

Safety Information

• RTECS: DO5900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: CH≡CCH(OH)C6H5

DETAILS

Sigma Aldrich - 226610

Packaging
1, 10 g in glass bottle