4-iodo-N-methylaniline

• ChemBase ID: 69232
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: N(c1ccc(cc1)I)C
• Canonical SMILES: CNc1ccc(cc1)I
• InChI: InChI=1S/C7H8IN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: IZVRDZGBMDYYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-methylaniline
• IUPAC Traditional name: 4-iodo-N-methylaniline
• Synonyms: 4-Iodo-N-methylaniline

Database IDs

• CAS Number: 60577-34-6
• MDL Number: MFCD04037125
• PubChem SID: 162034960
• PubChem CID: 6454006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.331146
• LogD (pH = 7.4): 2.3743882
• Log P: 2.3749685
• Molar Refractivity: 49.6143 cm^3
• Polarizability: 18.424557 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%