4-bromo-2-(trifluoromethoxy)phenol

• ChemBase ID: 296719
• Molecular Formular: C7H4BrF3O2
• Molecular Mass: 257.0046696
• Monoisotopic Mass: 255.93467603
• SMILES: c1cc(c(cc1Br)OC(F)(F)F)O
• Canonical SMILES: FC(Oc1cc(Br)ccc1O)(F)F
• InChI: InChI=1S/C7H4BrF3O2/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3,12H
• InChIKey: GYXNTPVMXGBRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethoxy)phenol
• IUPAC Traditional name: 4-bromo-2-(trifluoromethoxy)phenol
• Synonyms: 4-Bromo-2-(trifluoromethoxy)phenol; 4-溴-2-(三氟甲氧基)苯酚

Database IDs

• CAS Number: 690264-39-2
• MDL Number: MFCD09037798
• PubChem SID: 180682250
• PubChem CID: 11780151

CALCULATED PROPERTIES

• Acid pKa: 9.11235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8694394
• LogD (pH = 7.4): 3.861263
• Log P: 3.8695447
• Molar Refractivity: 38.732 cm^3
• Polarizability: 16.223986 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%