5-chloro-2,4-difluoroaniline

• ChemBase ID: 98883
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: Nc1c(cc(c(c1)Cl)F)F
• Canonical SMILES: Nc1cc(Cl)c(cc1F)F
• InChI: InChI=1S/C6H4ClF2N/c7-3-1-6(10)5(9)2-4(3)8/h1-2H,10H2
• InChIKey: IKDJKRZDCUNAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluoroaniline
• IUPAC Traditional name: 5-chloro-2,4-difluoroaniline
• Synonyms: 1-Amino-5-chloro-2,4-difluorobenzene; 5-Chloro-2,4-difluoroaniline

Database IDs

• CAS Number: 348-65-2
• MDL Number: MFCD06808806
• PubChem SID: 162105241
• PubChem CID: 24820301

CALCULATED PROPERTIES

• Acid pKa: 18.625443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.033746
• LogD (pH = 7.4): 2.0337682
• Log P: 2.0337684
• Molar Refractivity: 35.996 cm^3
• Polarizability: 12.926414 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%