4-hydroxy-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 96541
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: Oc1c(cc(cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-4,13H
• InChIKey: ZLMUFCNWTPSOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Hydroxy-3-(trifluoromethyl)benzaldehyde; 4-Formyl-2-(trifluoromethyl)phenol; 5-Formyl-2-hydroxybenzotrifluoride; 4-Hydroxy-3-(trifluoromethyl)benzaldehyde; 4-羟基-3-三氟甲基苯甲醛

Database IDs

• CAS Number: 220227-98-5
• MDL Number: MFCD01091006
• PubChem SID: 162083190
• PubChem CID: 7021593

CALCULATED PROPERTIES

• Acid pKa: 6.1764984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.177746
• LogD (pH = 7.4): 1.065286
• Log P: 2.2600312
• Molar Refractivity: 40.5966 cm^3
• Polarizability: 14.179313 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C; 158-165°C; 159-163°C
• Hydrophobicity(logP): 2.297

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• 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: 95%; 98%