1-[(E)-2-bromoethenyl]-2-methylbenzene

• ChemBase ID: 246535
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: Cc1ccccc1/C=C/Br
• Canonical SMILES: Br/C=C/c1ccccc1C
• InChI: InChI=1S/C9H9Br/c1-8-4-2-3-5-9(8)6-7-10/h2-7H,1H3/b7-6+
• InChIKey: JMWRLLGTPODZBM-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-bromoethenyl]-2-methylbenzene
• IUPAC Traditional name: 1-[(E)-2-bromoethenyl]-2-methylbenzene
• Synonyms: 1-[2-bromovinyl]-2-methylbenzene

Database IDs

• MDL Number: MFCD09032576
• PubChem SID: 164302445
• PubChem CID: 13032788

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7052748
• LogD (pH = 7.4): 3.7052748
• Log P: 3.7052748
• Molar Refractivity: 48.4051 cm^3
• Polarizability: 18.219057 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%