2-chloro-3,5-difluoroaniline

• ChemBase ID: 100321
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: Nc1c(c(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(N)c(c(c1)F)Cl
• InChI: InChI=1S/C6H4ClF2N/c7-6-4(9)1-3(8)2-5(6)10/h1-2H,10H2
• InChIKey: XDHOQZCRADUDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-difluoroaniline
• IUPAC Traditional name: 2-chloro-3,5-difluoroaniline
• Synonyms: 2-Amino-4,6-difluorochlorobenzene; 2-Chloro-3,5-difluoroaniline 97%

Database IDs

• CAS Number: 36556-60-2
• MDL Number: MFCD00134427
• PubChem SID: 162087436
• PubChem CID: 2736494

CALCULATED PROPERTIES

• Acid pKa: 18.488148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.033759
• LogD (pH = 7.4): 2.0337682
• Log P: 2.0337684
• Molar Refractivity: 35.996 cm^3
• Polarizability: 12.927919 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C
• Flash Point: 92°C
• Density: 1.434
• Refractive Index: 1.53

Safety Information

• Storage Warning: Toxic