4,5-difluorobenzene-1,2-diamine

• ChemBase ID: 10259
• Molecular Formular: C6H6F2N2
• Molecular Mass: 144.1220464
• Monoisotopic Mass: 144.04990464
• SMILES: c1(c(cc(c(c1)N)N)F)F
• Canonical SMILES: Nc1cc(F)c(cc1N)F
• InChI: InChI=1S/C6H6F2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
• InChIKey: PPWRHKISAQTCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluorobenzene-1,2-diamine
• IUPAC Traditional name: 4,5-difluorobenzene-1,2-diamine
• Synonyms: 4,5-Difluorophenylene-1,2-diamine; 1,2-Diamino-4,5-difluorobenzene; 4,5-Difluorobenzene-1,2-diaMine; 2-amino-4,5-difluorophenylamine

Database IDs

• CAS Number: 76179-40-3
• MDL Number: MFCD00061131
• PubChem SID: 160973566
• PubChem CID: 2736755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59999394
• LogD (pH = 7.4): 0.60078764
• Log P: 0.6007978
• Molar Refractivity: 35.8916 cm^3
• Polarizability: 12.091767 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 131-132°C
• Flash Point: >110°C
• Hydrophobicity(logP): 0.395

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%