4-chloro-2,3-difluoroaniline

• ChemBase ID: 289179
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: Nc1ccc(Cl)c(F)c1F
• Canonical SMILES: Nc1ccc(c(c1F)F)Cl
• InChI: InChI=1S/C6H4ClF2N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
• InChIKey: KLAJZEMLYSDWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-difluoroaniline
• IUPAC Traditional name: 4-chloro-2,3-difluoroaniline
• Synonyms: 4-Chloro-2,3-difluoroaniline

Database IDs

• CAS Number: 878285-12-2
• MDL Number: MFCD08459284
• PubChem SID: 180674710
• PubChem CID: 44203081

CALCULATED PROPERTIES

• Acid pKa: 17.84838
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.033755
• LogD (pH = 7.4): 2.0337682
• Log P: 2.0337684
• Molar Refractivity: 35.996 cm^3
• Polarizability: 12.9203005 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%