2-hydroxy-3-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93468
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: O=Cc1c(c(ccc1)OC(F)(F)F)O
• Canonical SMILES: O=Cc1cccc(c1O)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-12)7(6)13/h1-4,13H
• InChIKey: QKIITUNJEPEAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-(trifluoromethoxy)benzaldehyde
• Synonyms: 3-(Trifluoromethoxy)salicylaldehyde; 2-Hydroxy-3-(trifluoromethoxy)benzaldehyde 99%; 2-Hydroxy-3-(trifluoromethoxy)benzaldehyde; 3-(Trifluoromethoxy)salicylaldehyde; 3-(三氟甲氧基)邻羟基苯甲醛

Database IDs

• CAS Number: 497959-31-6
• EC Number: None
• MDL Number: MFCD03788527
• PubChem SID: 162080153
• PubChem CID: 2779270

CALCULATED PROPERTIES

• Acid pKa: 8.523035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4628863
• LogD (pH = 7.4): 3.4320312
• Log P: 3.4632945
• Molar Refractivity: 37.6932 cm^3
• Polarizability: 14.988829 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%