3-iodo-2-methylaniline

• ChemBase ID: 68617
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: c1(c(cccc1I)N)C
• Canonical SMILES: Cc1c(N)cccc1I
• InChI: InChI=1S/C7H8IN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
• InChIKey: UZEAHFLEZWXHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methylaniline
• IUPAC Traditional name: 3-iodo-2-methylaniline
• Synonyms: 2-Amino-6-iodotoluene; 3-iodo-2-methylaniline

Database IDs

• CAS Number: 172681-47-9
• MDL Number: MFCD08062502
• PubChem SID: 162034347
• PubChem CID: 18926144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5815363
• LogD (pH = 7.4): 2.5866206
• Log P: 2.5866857
• Molar Refractivity: 49.1621 cm^3
• Polarizability: 18.357635 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%