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

• ChemBase ID: 94827
• Molecular Formular: C10H10BrFO
• Molecular Mass: 245.0882032
• Monoisotopic Mass: 243.98990516
• SMILES: O(c1ccc(cc1F)CC(=C)Br)C
• Canonical SMILES: COc1ccc(cc1F)CC(=C)Br
• InChI: InChI=1S/C10H10BrFO/c1-7(11)5-8-3-4-10(13-2)9(12)6-8/h3-4,6H,1,5H2,2H3
• InChIKey: MBXPBAKQMGYZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201211
• PubChem SID: 162081481
• PubChem CID: 2756986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3024108
• LogD (pH = 7.4): 3.3024108
• Log P: 3.3024108
• Molar Refractivity: 54.7131 cm^3
• Polarizability: 20.573006 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant