(2-iodophenyl)methanamine

• ChemBase ID: 294293
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: NCc1ccccc1I
• Canonical SMILES: NCc1ccccc1I
• InChI: InChI=1S/C7H8IN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
• InChIKey: RHQNNLRITZIWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodophenyl)methanamine
• IUPAC Traditional name: (2-iodophenyl)methanamine
• Synonyms: (2-Iodophenyl)methanamine; 2-Iodo-benzylamine

Database IDs

• CAS Number: 39959-51-8
• MDL Number: MFCD00047929
• PubChem SID: 180679824
• PubChem CID: 3016348

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: 47.8939 cm^3
• Polarizability: 18.771708 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 97%