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

• ChemBase ID: 94834
• Molecular Formular: C10H10BrF
• Molecular Mass: 229.0888032
• Monoisotopic Mass: 227.99499054
• SMILES: Fc1ccc(cc1C)CC(=C)Br
• Canonical SMILES: BrC(=C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C10H10BrF/c1-7-5-9(6-8(2)11)3-4-10(7)12/h3-5H,2,6H2,1H3
• InChIKey: CMBIVJQDJVCAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoprop-2-en-1-yl)-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-(2-bromoprop-2-en-1-yl)-1-fluoro-2-methylbenzene
• Synonyms: 4-(2-Bromoprop-2-en-1-yl)-1-fluoro-2-methylbenzene; 5-(2-Bromoallyl)-2-fluorotoluene 97%

Database IDs

• MDL Number: MFCD06201213
• PubChem SID: 162081488
• PubChem CID: 2756992

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: 19.753284 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant