3-chloro-4-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 68956
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: C(=O)c1cc(c(cc1)OC(F)(F)F)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-4H
• InChIKey: SDBUQQVMQXOGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzaldehyde
• Synonyms: 3-Chloro-4-trifluoromethoxybenzaldehyde; 2-Chloro-4-formyl-alpha,alpha,alpha-trifluoroanisole; 3-Chloro-4-(trifluoromethoxy)benzaldehyde

Database IDs

• CAS Number: 83279-39-4
• MDL Number: MFCD01631561
• PubChem SID: 162034686
• PubChem CID: 2778891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7209044
• LogD (pH = 7.4): 3.7209044
• Log P: 3.7209044
• Molar Refractivity: 40.5171 cm^3
• Polarizability: 16.28535 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%