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

• ChemBase ID: 93232
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: BrCc1c(c(ccc1)C(F)(F)F)C
• Canonical SMILES: BrCc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3
• InChIKey: YSABBOPLIUMXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261952-16-3
• EC Number: None
• MDL Number: MFCD01631608
• PubChem SID: 162079917
• PubChem CID: 2775617

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: 18.025593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/1mm

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• 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: 96%; 97%