2-iodo-4-methyl-6-nitrophenol

• ChemBase ID: 8659
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1c(cc(c(c1I)O)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(I)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6INO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
• InChIKey: ZGSKNXKQYFZYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69492-91-7
• MDL Number: MFCD00060537
• PubChem SID: 160971966
• PubChem CID: 522351

CALCULATED PROPERTIES

• Acid pKa: 5.7601175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8642147
• LogD (pH = 7.4): 1.5576986
• Log P: 3.0520306
• Molar Refractivity: 53.7673 cm^3
• Polarizability: 20.016308 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false