4-bromo-2-(trifluoromethyl)phenol

• ChemBase ID: 42704
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: c1c(cc(c(c1)O)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H4BrF3O/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3,12H
• InChIKey: PDPGERGWEOJVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)phenol
• Synonyms: 4-bromo-2-(trifluoromethyl)benzenol; 4-Bromo-2-(trifluoromethyl)phenol; 4-Bromo-2-(trifluoromethyl)phenol; 5-Bromo-2-hydroxybenzotrifluoride 99%; 4-Bromo-2-(trifluoromethyl)phenol; 4-溴-2-(三氟甲基)苯酚

Database IDs

• CAS Number: 50824-04-9
• MDL Number: MFCD05668981
• PubChem SID: 162047467
• PubChem CID: 142784

CALCULATED PROPERTIES

• Acid pKa: 7.9099884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3146074
• LogD (pH = 7.4): 3.2002869
• Log P: 3.3162816
• Molar Refractivity: 41.6354 cm^3
• Polarizability: 15.401591 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86°C; 83 - 85 °C; 83-85°C; 84 - 85°C; 84-85°C
• Hydrophobicity(logP): 3.764

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: >95%; 95%; 95+%; 98%; 99%