4-chloro-3,5-difluorobenzene-1,2-diamine

• ChemBase ID: 98329
• Molecular Formular: C6H5ClF2N2
• Molecular Mass: 178.5671064
• Monoisotopic Mass: 178.01093229
• SMILES: Nc1c(cc(c(c1F)Cl)F)N
• Canonical SMILES: Nc1cc(F)c(c(c1N)F)Cl
• InChI: InChI=1S/C6H5ClF2N2/c7-4-2(8)1-3(10)6(11)5(4)9/h1H,10-11H2
• InChIKey: IHUBEIMJZSCCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-difluorobenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-3,5-difluorobenzene-1,2-diamine
• Synonyms: 4-Chloro-1,2-diamino-3,5-difluorobenzene; 4-Chloro-3,5-difluorophenylene-1,2-diamine; 4-Chloro-3,5-difluorobenzene-1,2-diamine

Database IDs

• CAS Number: 170098-84-7
• MDL Number: MFCD11501050
• PubChem SID: 162084773
• PubChem CID: 10702480

CALCULATED PROPERTIES

• Acid pKa: 18.292864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2047648
• LogD (pH = 7.4): 1.2048415
• Log P: 1.2048424
• Molar Refractivity: 40.6964 cm^3
• Polarizability: 14.12324 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Irritant