2-iodo-4-methylaniline

• ChemBase ID: 41528
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: c1(c(ccc(c1)C)N)I
• Canonical SMILES: Cc1ccc(c(c1)I)N
• InChI: InChI=1S/C7H8IN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: AJTUKWIQLKKRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-methylaniline
• IUPAC Traditional name: 2-iodo-4-methylaniline
• Synonyms: 4-Amino-3-iodotoluene; 2-Iodo-4-methylaniline

Database IDs

• CAS Number: 29289-13-2
• MDL Number: MFCD03407391
• PubChem SID: 162046291
• PubChem CID: 2764000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5807178
• LogD (pH = 7.4): 2.58661
• Log P: 2.5866857
• Molar Refractivity: 49.1621 cm^3
• Polarizability: 18.36185 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41 °C; 39-41°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Toxic/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%