1-iodo-2-methoxy-4-nitrobenzene

• ChemBase ID: 8759
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: Ic1ccc(cc1OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1I)[N+](=O)[O-]
• InChI: InChI=1S/C7H6INO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: RBFWMPRFYROKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-iodo-2-methoxy-4-nitrobenzene
• Synonyms: 2-Iodo-5-nitroanisole; 1-iodo-2-methoxy-4-nitrobenzene; 4-Iodo-3-methoxynitrobenzene

Database IDs

• CAS Number: 5458-84-4
• MDL Number: MFCD00024590
• PubChem SID: 160972066
• PubChem CID: 230103

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: 52.2042 cm^3
• Polarizability: 20.141556 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 133-135°C
• Hydrophobicity(logP): 2.996

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 98%; 99%