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

• ChemBase ID: 296141
• Molecular Formular: C9H8BrF3O2
• Molecular Mass: 285.0578296
• Monoisotopic Mass: 283.96597616
• SMILES: COc1ccc(cc1CBr)OC(F)(F)F
• Canonical SMILES: BrCc1cc(ccc1OC)OC(F)(F)F
• InChI: InChI=1S/C9H8BrF3O2/c1-14-8-3-2-7(4-6(8)5-10)15-9(11,12)13/h2-4H,5H2,1H3
• InChIKey: HSHYZUINFUNPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-methoxy-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-methoxy-4-(trifluoromethoxy)benzene
• Synonyms: 2-Methoxy-5-(trifluoromethoxy)benzyl bromide; 2-甲氧基-5-(三氟甲氧基)苄基溴

Database IDs

• CAS Number: 478484-53-6
• MDL Number: MFCD04115961
• PubChem SID: 180681672
• PubChem CID: 3723772

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: 19.691795 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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-P309-P310

Product Information

• Purity: 97%