2-(bromomethyl)-4-methyl-1-(trifluoromethyl)benzene

• ChemBase ID: 296226
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: Cc1ccc(c(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1cc(C)ccc1C(F)(F)F
• InChI: InChI=1S/C9H8BrF3/c1-6-2-3-8(9(11,12)13)7(4-6)5-10/h2-4H,5H2,1H3
• InChIKey: DCECDRXXOHBVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-methyl-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(bromomethyl)-4-methyl-1-(trifluoromethyl)benzene
• Synonyms: 5-Methyl-2-(trifluoromethyl)benzyl bromide; 5-甲基-2-三氟甲基溴苄

Database IDs

• CAS Number: 886502-86-9
• MDL Number: MFCD06660296
• PubChem SID: 180681757
• PubChem CID: 17750729

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.137253
• LogD (pH = 7.4): 4.137253
• Log P: 4.137253
• Molar Refractivity: 49.9233 cm^3
• Polarizability: 18.024633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%