[(E)-2-methoxyethenyl]benzene

• ChemBase ID: 147358
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: CO/C=C/c1ccccc1
• Canonical SMILES: CO/C=C/c1ccccc1
• InChI: InChI=1S/C9H10O/c1-10-8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
• InChIKey: CTHJQRHPNQEPAB-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-2-methoxyethenyl]benzene
• IUPAC Traditional name: benzene, (2-methoxyethenyl)-
• Synonyms: β-Methoxystyrene, mixture of cis and trans; β-甲氧基苯乙烯（顺反异构体混合物）

Database IDs

• CAS Number: 4747-15-3
• EC Number: 225-265-1
• MDL Number: MFCD00008497
• PubChem SID: 162241547; 24849954
• PubChem CID: 5368493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2323627
• LogD (pH = 7.4): 2.2323627
• Log P: 2.2323627
• Molar Refractivity: 42.4732 cm^3
• Polarizability: 16.408432 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-56 °C/0.6 mmHg(lit.)
• Flash Point: 171 °F; 77 °C
• Density: 1.001 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.565(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H5CH=CHOCH3

DETAILS

Sigma Aldrich - 161772

Packaging
10 g in glass bottle