3,5-dichloro-2,4-difluoroaniline

• ChemBase ID: 99769
• Molecular Formular: C6H3Cl2F2N
• Molecular Mass: 197.9975264
• Monoisotopic Mass: 196.9610609
• SMILES: Nc1c(c(c(c(c1)Cl)F)Cl)F
• Canonical SMILES: Fc1c(N)cc(c(c1Cl)F)Cl
• InChI: InChI=1S/C6H3Cl2F2N/c7-2-1-3(11)6(10)4(8)5(2)9/h1H,11H2
• InChIKey: KLECNQGLBJHVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2,4-difluoroaniline
• IUPAC Traditional name: 3,5-dichloro-2,4-difluoroaniline
• Synonyms: 1-Amino-3,5-dichloro-2,4-difluorobenzene; 3,5-Dichloro-2,4-difluoroaniline 97%

Database IDs

• CAS Number: 83121-15-7
• MDL Number: MFCD00044104
• PubChem SID: 162086018
• PubChem CID: 2774000

CALCULATED PROPERTIES

• Acid pKa: 18.032766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.637804
• LogD (pH = 7.4): 2.637813
• Log P: 2.637813
• Molar Refractivity: 40.8008 cm^3
• Polarizability: 14.975646 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold