1-iodo-4-methoxy-2-nitrobenzene

• ChemBase ID: 8760
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: c1c(c(cc(c1)OC)[N+](=O)[O-])I
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C7H6INO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: JWZODIRSJJQOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-iodo-4-methoxy-2-nitrobenzene
• Synonyms: 4-Iodo-3-nitroanisole; 3-Nitro-4-iodoanisol; 4-Iodo-3-nitroanisole; 1-iodo-4-methoxy-2-nitrobenzene; 4-碘-3-硝基苯甲醚

Database IDs

• CAS Number: 58755-70-7
• EC Number: 000-000-0
• MDL Number: MFCD00024195
• Beilstein Number: 2365592
• PubChem SID: 160972067
• PubChem CID: 292659

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: 20.140854 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 60-63°C; 61-62°C
• Hydrophobicity(logP): 3.276

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%