4-(2-bromoprop-2-en-1-yl)-2-fluoro-1-methylbenzene

• ChemBase ID: 94832
• Molecular Formular: C10H10BrF
• Molecular Mass: 229.0888032
• Monoisotopic Mass: 227.99499054
• SMILES: Fc1cc(ccc1C)CC(=C)Br
• Canonical SMILES: BrC(=C)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C10H10BrF/c1-7-3-4-9(5-8(2)11)6-10(7)12/h3-4,6H,2,5H2,1H3
• InChIKey: JMHVIQKIHHCQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoprop-2-en-1-yl)-2-fluoro-1-methylbenzene
• IUPAC Traditional name: 4-(2-bromoprop-2-en-1-yl)-2-fluoro-1-methylbenzene
• Synonyms: 4-(2-Bromoprop-2-en-1-yl)-2-fluoro-1-methylbenzene; 4-(2-Bromoallyl)-2-fluorotoluene 97%

Database IDs

• MDL Number: MFCD06201212
• PubChem SID: 162081486
• PubChem CID: 2756991

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9735034
• LogD (pH = 7.4): 3.9735034
• Log P: 3.9735034
• Molar Refractivity: 53.2911 cm^3
• Polarizability: 19.753244 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant