1-ethynyl-3-methoxybenzene

• ChemBase ID: 90225
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: O(c1cccc(c1)C#C)C
• Canonical SMILES: COc1cccc(c1)C#C
• InChI: InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3
• InChIKey: ZASXCTCNZKFDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3-methoxybenzene
• IUPAC Traditional name: 1-ethynyl-3-methoxybenzene
• Synonyms: 3-Ethynylanisole; 3-Methoxyphenylacetylene; 3-Ethynylanisole; 1-Ethynyl-3-methoxybenzene; 3-Ethynylanisole; 3-Methoxyphenylacetylene; 1-乙炔-3-甲氧基苯; 3-乙炔基苯甲醚

Database IDs

• CAS Number: 768-70-7
• MDL Number: MFCD00160810
• PubChem SID: 162077062; 24874079
• PubChem CID: 640753

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: 15.434277 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-210 °C(lit.); 204-210°C; 204-210°C
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F); 77°C
• Density: 1.04; 1.04 g/mL at 25 °C(lit.)
• Refractive Index: 1.5550; n20/D 1.555(lit.)

Safety Information

• Storage Warning: Irritant/Stench/Light Sensitive/Keep Cold/Store under Argon
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Linear Formula: CH3OC6H4C≡CH

DETAILS

Sigma Aldrich - 519413

Packaging
5 g in glass bottle