2-(bromomethyl)-1-fluoro-3-methylbenzene

• ChemBase ID: 100615
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: BrCc1c(cccc1C)F
• Canonical SMILES: BrCc1c(C)cccc1F
• InChI: InChI=1S/C8H8BrF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
• InChIKey: LSAOKFGJYQSNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-fluoro-3-methylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-1-fluoro-3-methylbenzene
• Synonyms: 2-(Bromomethyl)-3-fluorotoluene; 2-(Bromomethyl)-1-fluoro-3-methylbenzene; 2-Fluoro-6-methylbenzyl bromide

Database IDs

• CAS Number: 886502-18-7
• MDL Number: MFCD06660281
• PubChem SID: 162086571
• PubChem CID: 44717757

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4021065
• LogD (pH = 7.4): 3.4021065
• Log P: 3.4021065
• Molar Refractivity: 44.166 cm^3
• Polarizability: 16.374887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory