2-iodo-6-methyl-4-nitroaniline

• ChemBase ID: 294179
• Molecular Formular: C7H7IN2O2
• Molecular Mass: 278.04715
• Monoisotopic Mass: 277.95522547
• SMILES: Nc1c(C)cc([N+](=O)[O-])cc1I
• Canonical SMILES: Cc1cc(cc(c1N)I)[N+](=O)[O-]
• InChI: InChI=1S/C7H7IN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3
• InChIKey: DFWFGNCVGITLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-methyl-4-nitroaniline
• IUPAC Traditional name: 2-iodo-6-methyl-4-nitroaniline
• Synonyms: 2-Iodo-6-methyl-4-nitroaniline

Database IDs

• CAS Number: 220144-91-2
• PubChem SID: 180679710
• PubChem CID: 29934710

CALCULATED PROPERTIES

• Acid pKa: 17.835482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5266664
• LogD (pH = 7.4): 2.52667
• Log P: 2.52667
• Molar Refractivity: 55.4826 cm^3
• Polarizability: 20.472189 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%