5-chloro-3-fluorobenzene-1,2-diamine

• ChemBase ID: 291652
• Molecular Formular: C6H6ClFN2
• Molecular Mass: 160.5766432
• Monoisotopic Mass: 160.0203541
• SMILES: Nc1cc(Cl)cc(F)c1N
• Canonical SMILES: Clc1cc(N)c(c(c1)F)N
• InChI: InChI=1S/C6H6ClFN2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
• InChIKey: GSIHTVJIAVTOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 5-chloro-3-fluorobenzene-1,2-diamine
• Synonyms: 5-Chloro-3-fluorobenzene-1,2-diamine

Database IDs

• CAS Number: 1106717-48-9
• MDL Number: MFCD19441310
• PubChem SID: 180677183
• PubChem CID: 58475325

CALCULATED PROPERTIES

• Acid pKa: 18.486898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0618563
• LogD (pH = 7.4): 1.0621369
• Log P: 1.0621405
• Molar Refractivity: 40.48 cm^3
• Polarizability: 14.232271 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%