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

• ChemBase ID: 93189
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: O(c1c(cc(cc1)CBr)C(F)(F)F)C
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)CBr
• InChI: InChI=1S/C9H8BrF3O/c1-14-8-3-2-6(5-10)4-7(8)9(11,12)13/h2-4H,5H2,1H3
• InChIKey: FZICFAROPYFJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261951-89-7; 261951-89-1
• MDL Number: MFCD01631578
• PubChem SID: 162079874
• PubChem CID: 2775302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4661603
• LogD (pH = 7.4): 3.4661603
• Log P: 3.4661603
• Molar Refractivity: 51.3453 cm^3
• Polarizability: 18.881632 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C

Safety Information

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