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

• ChemBase ID: 61415
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: COc1c(cc(cc1)Br)OC(F)(F)F
• Canonical SMILES: COc1ccc(cc1OC(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3O2/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4H,1H3
• InChIKey: QVGIROOBNUFIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methoxy-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-1-methoxy-2-(trifluoromethoxy)benzene
• Synonyms: 4-Bromo-2-(trifluoromethoxy)anisole; 4-Bromo-2-(trifluoromethoxy)anisole; 4-溴-2-(三氟甲氧基)苯甲醚

Database IDs

• CAS Number: 853771-88-7
• MDL Number: MFCD09907950
• PubChem SID: 162027156
• PubChem CID: 45790939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0154386
• LogD (pH = 7.4): 4.0154386
• Log P: 4.0154386
• Molar Refractivity: 43.2143 cm^3
• Polarizability: 18.023382 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%