3,5-difluorobenzene-1,2-diamine

• ChemBase ID: 10258
• Molecular Formular: C6H6F2N2
• Molecular Mass: 144.1220464
• Monoisotopic Mass: 144.04990464
• SMILES: c1(cc(c(c(c1)N)N)F)F
• Canonical SMILES: Fc1cc(N)c(c(c1)F)N
• InChI: InChI=1S/C6H6F2N2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
• InChIKey: QGNXDMSEEPNKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2369-29-1
• MDL Number: MFCD00973899
• PubChem SID: 160973565
• PubChem CID: 2736754

CALCULATED PROPERTIES

• Acid pKa: 19.10126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.60059774
• LogD (pH = 7.4): 0.60079527
• Log P: 0.6007978
• Molar Refractivity: 35.8916 cm^3
• Polarizability: 12.094815 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48.5-49-5°C
• Flash Point: 108°C

Safety Information

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

Product Information

• Purity: 98%