1-ethynyl-2-methoxybenzene

• ChemBase ID: 139445
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: COc1ccccc1C#C
• Canonical SMILES: C#Cc1ccccc1OC
• InChI: InChI=1S/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
• InChIKey: UFOVULIWACVAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-methoxybenzene
• IUPAC Traditional name: 1-ethynyl-2-methoxybenzene
• Synonyms: 1-Ethynyl-2-methoxybenzene; 2-Ethynylanisole; 1-Ethynyl-2-methoxy-benzene; 1-乙炔-2-甲氧基苯; 2-乙炔基苯甲醚

Database IDs

• CAS Number: 767-91-9
• MDL Number: MFCD03839989
• PubChem SID: 162233693; 24870389
• PubChem CID: 582912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9664098
• LogD (pH = 7.4): 1.9664098
• Log P: 1.9664098
• Molar Refractivity: 37.6935 cm^3
• Polarizability: 15.436053 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 197 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.022 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5720(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: HC≡CC6H4OCH3

DETAILS

Sigma Aldrich - 467227

Packaging
1, 5 g in glass bottle