2-amino-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 803581
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: c1(c(cc(cc1)C(F)(F)F)N)C=O
• Canonical SMILES: O=Cc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-5(4-13)7(12)3-6/h1-4H,12H2
• InChIKey: YAQRBHUDQORYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)benzaldehyde
• Synonyms: 2-AMINO-4-(TRIFLUOROMETHYL)BENZALDEHYDE

Database IDs

• CAS Number: 109466-88-8

CALCULATED PROPERTIES

• Acid pKa: 19.984556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3846316
• LogD (pH = 7.4): 2.3846703
• Log P: 2.3846707
• Molar Refractivity: 43.3161 cm^3
• Polarizability: 14.637275 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%