4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 293663
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: O=Cc1cc(C(F)(F)F)c(N)c(Cl)c1
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H5ClF3NO/c9-6-2-4(3-14)1-5(7(6)13)8(10,11)12/h1-3H,13H2
• InChIKey: IASKDXYOOLBEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Amino-3-chloro-5-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 95656-51-2
• PubChem SID: 180679194
• PubChem CID: 13020473

CALCULATED PROPERTIES

• Acid pKa: 15.930514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3387146
• LogD (pH = 7.4): 2.3387153
• Log P: 2.3387153
• Molar Refractivity: 48.1209 cm^3
• Polarizability: 16.646042 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%