3,4-difluorobenzene-1,2-diamine

• ChemBase ID: 8768
• Molecular Formular: C6H6F2N2
• Molecular Mass: 144.1220464
• Monoisotopic Mass: 144.04990464
• SMILES: c1c(c(c(c(c1)N)N)F)F
• Canonical SMILES: Nc1ccc(c(c1N)F)F
• InChI: InChI=1S/C6H6F2N2/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,9-10H2
• InChIKey: QILZDWMMWFCBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzene-1,2-diamine
• IUPAC Traditional name: 3,4-difluorobenzene-1,2-diamine
• Synonyms: 1,2-Diamino-3,4-difluorobenzene; 3,4-difluorobenzene-1,2-diamine; 1,2-Diamino-3,4-difluorobenzene; 3,4-Difluorophenylene-1,2-diamine; 3,4-Difluorobenzene-1,2-diamine 97%; 5,6-Difluorobenzene-1,2-diamine

Database IDs

• CAS Number: 153505-39-6
• MDL Number: MFCD00153128
• PubChem SID: 160972075
• PubChem CID: 2736753

CALCULATED PROPERTIES

• Acid pKa: 17.387287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6000871
• LogD (pH = 7.4): 0.60078883
• Log P: 0.6007978
• Molar Refractivity: 35.8916 cm^3
• Polarizability: 12.092894 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 117°C; 58-60°C
• Hydrophobicity(logP): 0.12

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 98%