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

• ChemBase ID: 93234
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: BrCc1cc(c(cc1)C)C(F)(F)F
• Canonical SMILES: BrCc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H8BrF3/c1-6-2-3-7(5-10)4-8(6)9(11,12)13/h2-4H,5H2,1H3
• InChIKey: DEGVSFJBDJUTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-(bromomethyl)-1-methyl-2-(trifluoromethyl)benzene
• Synonyms: 4-Methyl-3-(trifluoromethyl)benzyl bromide; 4-Methyl-3-(trifluoromethyl)benzyl bromide; 4-甲基-3-三氟甲基溴苄

Database IDs

• CAS Number: 261952-19-6
• MDL Number: MFCD01631612
• PubChem SID: 162079919
• PubChem CID: 2775627

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: 18.025393 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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%