2-iodo-3-methylaniline

• ChemBase ID: 281285
• Molecular Formular: C7H8IN
• Molecular Mass: 233.04959
• Monoisotopic Mass: 232.97014726
• SMILES: c1(c(N)cccc1C)I
• Canonical SMILES: Ic1c(C)cccc1N
• InChI: InChI=1S/C7H8IN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3
• InChIKey: GVVUQVPDBMPZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-methylaniline
• IUPAC Traditional name: 2-iodo-3-methylaniline
• Synonyms: 2-iodo-3-methylaniline

Database IDs

• CAS Number: 89938-16-9
• MDL Number: MFCD11505640
• PubChem SID: 180666816
• PubChem CID: 20077496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5819004
• LogD (pH = 7.4): 2.586625
• Log P: 2.5866857
• Molar Refractivity: 49.1621 cm^3
• Polarizability: 18.364193 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%