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

• ChemBase ID: 94845
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: Brc1cc(c(cc1)OC(F)(F)F)C
• Canonical SMILES: Brc1ccc(c(c1)C)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-5-4-6(9)2-3-7(5)13-8(10,11)12/h2-4H,1H3
• InChIKey: PRSOCFCWLQJWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-2-methyl-1-(trifluoromethoxy)benzene
• Synonyms: 4-Bromo-2-methyl-1-(trifluoromethoxy)benzene; 5-Bromo-2-(trifluoromethoxy)toluene 98%; 5-Bromo-2-(trifluoromethoxy)toluene; 5-溴-2-(三氟甲氧基)甲苯

Database IDs

• CAS Number: 887268-26-0
• MDL Number: MFCD04972695
• PubChem SID: 162081499
• PubChem CID: 40427090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6865315
• LogD (pH = 7.4): 4.6865315
• Log P: 4.6865315
• Molar Refractivity: 41.7923 cm^3
• Polarizability: 17.159847 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• 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: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%