1-ethenyl-3-methoxybenzene

• ChemBase ID: 151893
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: COc1cccc(c1)C=C
• Canonical SMILES: COc1cccc(c1)C=C
• InChI: InChI=1S/C9H10O/c1-3-8-5-4-6-9(7-8)10-2/h3-7H,1H2,2H3
• InChIKey: PECUPOXPPBBFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3-methoxybenzene
• IUPAC Traditional name: 1-ethenyl-3-methoxybenzene
• Synonyms: 3-Vinylanisole; 3-甲氧基苯乙烯

Database IDs

• CAS Number: 626-20-0
• MDL Number: MFCD03427262
• PubChem SID: 162246039; 24880075
• PubChem CID: 584146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5522766
• LogD (pH = 7.4): 2.5522766
• Log P: 2.5522766
• Molar Refractivity: 42.2075 cm^3
• Polarizability: 16.393803 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.967 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5540(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H4(OCH3)CHCH2

DETAILS

Sigma Aldrich - 563072

General description
Inhibited with 1000ppm p-tert-butylcatechol
Packaging
5 g in glass bottle