5-bromo-2-hydroxy-3-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93473
• Molecular Formular: C8H4BrF3O3
• Molecular Mass: 285.0147696
• Monoisotopic Mass: 283.92959065
• SMILES: O=Cc1c(c(cc(c1)Br)OC(F)(F)F)O
• Canonical SMILES: O=Cc1cc(Br)cc(c1O)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O3/c9-5-1-4(3-13)7(14)6(2-5)15-8(10,11)12/h1-3,14H
• InChIKey: FXZUAQHXJOLEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-3-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-hydroxy-3-(trifluoromethoxy)benzaldehyde
• Synonyms: 5-Bromo-3-(trifluoromethoxy)salicylaldehyde; 5-Bromo-2-hydroxy-3-(trifluoromethoxy)benzaldehyde; 5-Bromo-2-hydroxy-3-(trifluoromethoxy)benzaldehyde; 5-Bromo-3-(trifluoromethoxy)salicylaldehyde; 5-溴-3-(三氟甲氧基)水杨醛

Database IDs

• MDL Number: MFCD03788532
• PubChem SID: 162080158
• PubChem CID: 2779279

CALCULATED PROPERTIES

• Acid pKa: 8.087793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.230936
• LogD (pH = 7.4): 4.1517572
• Log P: 4.232047
• Molar Refractivity: 45.316 cm^3
• Polarizability: 18.203247 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 99%