2-iodo-5-methylaniline

• ChemBase ID: 70899
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: Nc1c(ccc(c1)C)I
• Canonical SMILES: Cc1ccc(c(c1)N)I
• InChI: InChI=1S/C7H8IN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: KXPBTNCFONSVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methylaniline
• IUPAC Traditional name: 2-iodo-5-methylaniline
• Synonyms: 2-Iodo-5-methylaniline

Database IDs

• CAS Number: 13194-69-9
• MDL Number: MFCD00833395
• PubChem SID: 162036607
• PubChem CID: 2736659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.582298
• LogD (pH = 7.4): 2.58663
• Log P: 2.5866857
• Molar Refractivity: 49.1621 cm^3
• Polarizability: 18.362505 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%