4-iodobenzene-1,2-diamine

• ChemBase ID: 293965
• Molecular Formular: C6H7IN2
• Molecular Mass: 234.03765
• Monoisotopic Mass: 233.96539623
• SMILES: Nc1ccc(I)cc1N
• Canonical SMILES: Ic1ccc(c(c1)N)N
• InChI: InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
• InChIKey: FUOSRKZBOIVBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzene-1,2-diamine
• IUPAC Traditional name: 4-iodobenzene-1,2-diamine
• Synonyms: 4-Iodobenzene-1,2-diamine; 1,2-BENZENEDIAMINE, 4-IODO-

Database IDs

• CAS Number: 21304-38-1
• PubChem SID: 180679496
• PubChem CID: 11207049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2341621
• LogD (pH = 7.4): 1.2442088
• Log P: 1.2443384
• Molar Refractivity: 48.8213 cm^3
• Polarizability: 17.79996 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%