4-fluorobenzene-1,3-diamine hydrochloride

• ChemBase ID: 97947
• Molecular Formular: C6H8ClFN2
• Molecular Mass: 162.5925232
• Monoisotopic Mass: 162.03600417
• SMILES: Nc1cc(c(cc1)F)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)N)F.Cl
• InChI: InChI=1S/C6H7FN2.ClH/c7-5-2-1-4(8)3-6(5)9;/h1-3H,8-9H2;1H
• InChIKey: FXJLUYPJRDHMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1,3-diamine hydrochloride
• IUPAC Traditional name: 4-fluorobenzene-1,3-diamine hydrochloride
• Synonyms: 2,4-Diaminofluorobenzene hydrochloride

Database IDs

• PubChem SID: 162105071
• PubChem CID: 45933651

CALCULATED PROPERTIES

• Acid pKa: 19.45936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42578453
• LogD (pH = 7.4): 0.45767358
• Log P: 0.45809585
• Molar Refractivity: 35.6752 cm^3
• Polarizability: 12.29299 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic