2-iodo-1-methoxy-4-nitrobenzene

• ChemBase ID: 8758
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: Ic1cc(ccc1OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1I)[N+](=O)[O-]
• InChI: InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
• InChIKey: KBQBNJHOTNIGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-iodo-1-methoxy-4-nitrobenzene
• Synonyms: 2-Iodo-4-nitroanisole; 2-Iodo-4-nitroanisol

Database IDs

• CAS Number: 5399-03-1
• MDL Number: MFCD00024328
• PubChem SID: 160972065
• PubChem CID: 94806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6845033
• LogD (pH = 7.4): 2.6845033
• Log P: 2.6845033
• Molar Refractivity: 53.2084 cm^3
• Polarizability: 20.141317 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 99%