4,6-difluorobenzene-1,3-diamine

• ChemBase ID: 238123
• Molecular Formular: C6H6F2N2
• Molecular Mass: 144.1220464
• Monoisotopic Mass: 144.04990464
• SMILES: c1c(c(cc(c1N)F)F)N
• Canonical SMILES: Fc1cc(F)c(cc1N)N
• InChI: InChI=1S/C6H6F2N2/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,9-10H2
• InChIKey: NQFXBAQXHIUPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluorobenzene-1,3-diamine
• IUPAC Traditional name: 4,6-difluorobenzene-1,3-diamine
• Synonyms: 4,6-difluorobenzene-1,3-diamine

Database IDs

• MDL Number: MFCD19204287
• PubChem SID: 164294033
• PubChem CID: 347249

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.61315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6000916
• LogD (pH = 7.4): 0.6007889
• Log P: 0.6007978
• Molar Refractivity: 35.8916 cm^3
• Polarizability: 12.095578 Å^3
• Polar Surface Area: 52.04 Å^2

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%