1-bromo-3-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 29823
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: C(c1c(cccc1C)Br)(F)(F)F
• Canonical SMILES: Cc1cccc(c1C(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3/c1-5-3-2-4-6(9)7(5)8(10,11)12/h2-4H,1H3
• InChIKey: BGTQSQRDRWEFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-methyl-2-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-6-methylbenzotrifluoride

Database IDs

• CAS Number: 944268-56-8
• MDL Number: MFCD01631583
• PubChem SID: 160993130
• PubChem CID: 45594309

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1332684
• LogD (pH = 7.4): 4.1332684
• Log P: 4.1332684
• Molar Refractivity: 44.6957 cm^3
• Polarizability: 16.347496 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%