4-chloro-2,3,5,6-tetrafluoroaniline

• ChemBase ID: 245557
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: c1(c(c(c(c(c1F)F)Cl)F)F)N
• Canonical SMILES: Nc1c(F)c(F)c(c(c1F)F)Cl
• InChI: InChI=1S/C6H2ClF4N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
• InChIKey: KNRIBPGPMVZBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3,5,6-tetrafluoroaniline
• IUPAC Traditional name: 4-chloro-2,3,5,6-tetrafluoroaniline
• Synonyms: 4-chloro-2,3,5,6-tetrafluoroaniline

Database IDs

• MDL Number: MFCD20691003
• PubChem SID: 164301467
• PubChem CID: 12589774

CALCULATED PROPERTIES

• Acid pKa: 13.033824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3191724
• LogD (pH = 7.4): 2.3191714
• Log P: 2.3191724
• Molar Refractivity: 36.4288 cm^3
• Polarizability: 12.822863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%