(2-iodophenyl)methanamine hydrochloride

• ChemBase ID: 108726
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: Cl.NCc1ccccc1I
• Canonical SMILES: NCc1ccccc1I.Cl
• InChI: InChI=1S/C7H8IN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H
• InChIKey: GAEPVUMSCPGMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-iodophenyl)methanamine hydrochloride
• Synonyms: 2-IODOBENZYLAMINE

Database IDs

• CAS Number: 42365-45-7
• PubChem SID: 162089221
• PubChem CID: 3016347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.93497324
• LogD (pH = 7.4): 0.16383661
• Log P: 2.0279586
• Molar Refractivity: 47.893898 cm^3
• Polarizability: 18.771708 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208519

MP Biomedicals Rare Chemical collection