4-hydroxy-3-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 294025
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: O=Cc1ccc(O)c(OC(F)(F)F)c1
• Canonical SMILES: O=Cc1ccc(c(c1)OC(F)(F)F)O
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-4,13H
• InChIKey: GPJSLRQIOKFRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-(trifluoromethoxy)benzaldehyde
• Synonyms: 4-Hydroxy-3-(trifluoromethoxy)benzaldehyde; 4-Hydroxy-3-(trifluoromethoxy)benzaldehyde; 4-羟基-3-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 53104-95-3
• MDL Number: MFCD04973780
• PubChem SID: 180679556
• PubChem CID: 7018050

CALCULATED PROPERTIES

• Acid pKa: 7.398829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8078897
• LogD (pH = 7.4): 2.515097
• Log P: 2.8132944
• Molar Refractivity: 37.6932 cm^3
• Polarizability: 14.986748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C

Safety Information

• Storage Warning: Air Sensitive
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%