1-bromo-4-(2-methoxyethenyl)benzene

• ChemBase ID: 799216
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c1(ccc(cc1)C=COC)Br
• Canonical SMILES: COC=Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO/c1-11-7-6-8-2-4-9(10)5-3-8/h2-7H,1H3
• InChIKey: CZIZBDGFTLQZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methoxyethenyl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-methoxyethenyl)benzene
• Synonyms: 1-Bromo-4-(2-methoxy-vinyl)-benzene

Database IDs

• CAS Number: 59436-09-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0011153
• LogD (pH = 7.4): 3.0011153
• Log P: 3.0011153
• Molar Refractivity: 50.096 cm^3
• Polarizability: 19.111483 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%