1-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)benzene

• ChemBase ID: 98966
• Molecular Formular: C9H8BrF3O2
• Molecular Mass: 285.0578296
• Monoisotopic Mass: 283.96597616
• SMILES: BrCc1c(cc(cc1)OC)OC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OC(F)(F)F)CBr
• InChI: InChI=1S/C9H8BrF3O2/c1-14-7-3-2-6(5-10)8(4-7)15-9(11,12)13/h2-4H,5H2,1H3
• InChIKey: WTIDQDJNMQCCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)benzene
• Synonyms: 4-(Bromomethyl)-3-(trifluoromethoxy)anisole; 4-Methoxy-2-(trifluoromethoxy)benzyl bromide; 4-Methoxy-2-(trifluoromethoxy)benzyl bromide; 4-甲氧基-2-三氟甲氧基溴苄

Database IDs

• CAS Number: 886502-56-3
• MDL Number: MFCD06660289
• PubChem SID: 162105204
• PubChem CID: 17750724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0194235
• LogD (pH = 7.4): 4.0194235
• Log P: 4.0194235
• Molar Refractivity: 48.4419 cm^3
• Polarizability: 19.69247 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4990

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P304+P340-P309-P310

Product Information

• Purity: 97%