1-(bromomethyl)-3-(difluoromethyl)benzene

• ChemBase ID: 97828
• Molecular Formular: C8H7BrF2
• Molecular Mass: 221.0419864
• Monoisotopic Mass: 219.96991866
• SMILES: BrCc1cc(ccc1)C(F)F
• Canonical SMILES: BrCc1cccc(c1)C(F)F
• InChI: InChI=1S/C8H7BrF2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,8H,5H2
• InChIKey: ZLEPJRZWCZMUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(difluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(difluoromethyl)benzene
• Synonyms: 1-(Bromomethyl)-3-(difluoromethyl)benzene; 3-(Bromomethyl)-alpha,alpha-difluorotoluene; 3-(Bromomethyl)benzal fluoride; 3-(Difluoromethyl)benzyl bromide 97%

Database IDs

• CAS Number: 1263178-51-3
• MDL Number: MFCD18791600
• PubChem SID: 162084367
• PubChem CID: 56776414

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.135071
• LogD (pH = 7.4): 3.135071
• Log P: 3.135071
• Molar Refractivity: 43.9924 cm^3
• Polarizability: 16.366377 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Keep Cold

DETAILS

Apollo Scientific Ltd - PC49200

Packaged in Nalgene bottles