3,5-dichloro-4-fluoroaniline

• ChemBase ID: 287773
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: Nc1cc(Cl)c(F)c(Cl)c1
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)F
• InChI: InChI=1S/C6H4Cl2FN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
• InChIKey: NKTZSKQMAITPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-fluoroaniline
• IUPAC Traditional name: 3,5-dichloro-4-fluoroaniline
• Synonyms: 3,5-Dichloro-4-fluoroaniline

Database IDs

• CAS Number: 2729-34-2
• PubChem SID: 180673304
• PubChem CID: 75948

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4947655
• LogD (pH = 7.4): 2.4951067
• Log P: 2.4951112
• Molar Refractivity: 40.5844 cm^3
• Polarizability: 15.086234 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%