4-iodo-1-methoxy-2-nitrobenzene

• ChemBase ID: 294905
• Molecular Formular: C7H6INO3
• Molecular Mass: 279.03191
• Monoisotopic Mass: 278.93924106
• SMILES: O=[N+](c1cc(I)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])I
• InChI: InChI=1S/C7H6INO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
• InChIKey: WULXGCDMVLQZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52692-09-8
• MDL Number: MFCD08060933
• PubChem SID: 180680436
• PubChem CID: 12249866

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: 20.134075 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 98%