1-(2-bromoethenyl)-4-methylbenzene

• ChemBase ID: 246531
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: C(=C\c1ccc(cc1)C)/Br
• Canonical SMILES: Br/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C9H9Br/c1-8-2-4-9(5-3-8)6-7-10/h2-7H,1H3
• InChIKey: VDQOXWRCEPPGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethenyl)-4-methylbenzene; 1-[(E)-2-bromoethenyl]-4-methylbenzene
• IUPAC Traditional name: 1-(2-bromoethenyl)-4-methylbenzene; 1-[(E)-2-bromoethenyl]-4-methylbenzene
• Synonyms: 1-(2-bromoethenyl)-4-methylbenzene; 1-[(E)-2-BROMOVINYL]-4-METHYLBENZENE

Database IDs

• MDL Number: MFCD18250709
• PubChem SID: 164302441
• PubChem CID: 11446920

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: 18.218561 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%; 98%