methyl 4-iodo-3-nitrobenzoate

• ChemBase ID: 288503
• Molecular Formular: C8H6INO4
• Molecular Mass: 307.04201
• Monoisotopic Mass: 306.93415568
• SMILES: COC(=O)c1cc(c(I)cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C8H6INO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
• InChIKey: SCMBIQRYVKITCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-iodo-3-nitrobenzoate
• Synonyms: 4-Iodo-3-nitrobenzoic acid methyl ester; Methyl 4-iodo-3-nitrobenzoate; Methyl 4-iodo-3-nitrobenzoate; 4-碘-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 89976-27-2
• MDL Number: MFCD08064223
• PubChem SID: 180674034
• PubChem CID: 297884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8456514
• LogD (pH = 7.4): 2.8456514
• Log P: 2.8456514
• Molar Refractivity: 57.7663 cm^3
• Polarizability: 22.12459 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%; 98%; 99%