2-hydroxy-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 93470
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: O=Cc1c(c(ccc1)C(F)(F)F)O
• Canonical SMILES: O=Cc1cccc(c1O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-4,13H
• InChIKey: ZUNOXMJBNMKYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-(trifluoromethyl)benzaldehyde
• Synonyms: 3-(Trifluoromethyl)salicylaldehyde; 2-Hydroxy-3-(trifluoromethyl)benzaldehyde; 2-Hydroxy-3-(trifluoromethyl)benzaldehyde; 3-(Trifluoromethyl)salicylaldehyde; 3-(三氟甲基)水杨醛

Database IDs

• CAS Number: 336628-67-2
• MDL Number: MFCD03788529
• PubChem SID: 162080155
• PubChem CID: 2779274

CALCULATED PROPERTIES

• Acid pKa: 7.274252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.902851
• LogD (pH = 7.4): 2.5465388
• Log P: 2.9100313
• Molar Refractivity: 40.5966 cm^3
• Polarizability: 14.181439 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-59°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: 98+%