1-(2-bromoprop-2-en-1-yl)-3,5-difluorobenzene

• ChemBase ID: 94791
• Molecular Formular: C9H7BrF2
• Molecular Mass: 233.0526864
• Monoisotopic Mass: 231.96991866
• SMILES: Fc1cc(cc(c1)F)CC(=C)Br
• Canonical SMILES: BrC(=C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C9H7BrF2/c1-6(10)2-7-3-8(11)5-9(12)4-7/h3-5H,1-2H2
• InChIKey: QVQUVTNCAAMBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoprop-2-en-1-yl)-3,5-difluorobenzene
• IUPAC Traditional name: 1-(2-bromoprop-2-en-1-yl)-3,5-difluorobenzene
• Synonyms: 1-(2-Bromoprop-2-en-1-yl)-3,5-difluorobenzene; 1-(2-Bromoallyl)-3,5-difluorobenzene 97%

Database IDs

• MDL Number: MFCD06201206
• PubChem SID: 162081445
• PubChem CID: 2756923

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.602784
• LogD (pH = 7.4): 3.602784
• Log P: 3.602784
• Molar Refractivity: 48.4663 cm^3
• Polarizability: 17.862116 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant