2-chloro-6-(trifluoromethyl)benzaldehyde

• ChemBase ID: 100375
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: O=Cc1c(cccc1C(F)(F)F)Cl
• Canonical SMILES: O=Cc1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-4H
• InChIKey: ISAHRYXMBYDJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)benzaldehyde
• Synonyms: 3-Chloro-2-formylbenzotrifluoride; 2-Chloro-6-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 60611-22-5
• MDL Number: MFCD06660231
• PubChem SID: 162087395
• PubChem CID: 17750679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1676414
• LogD (pH = 7.4): 3.1676414
• Log P: 3.1676414
• Molar Refractivity: 43.4205 cm^3
• Polarizability: 15.47426 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant