1-iodo-4-nitrobenzene

• ChemBase ID: 10730
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1c(ccc(c1)I)[N+](=O)[O-]
• Canonical SMILES: Ic1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
• InChIKey: SCCCFNJTCDSLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-nitrobenzene
• IUPAC Traditional name: benzene, 1-iodo-4-nitro-
• Synonyms: p-IODONITROBENZENE; 4-Iodonitrobenzene; 1-Iodo-4-nitrobenzene; 1-Iodo-4-nitrobenzene; 4-Nitroiodobenzene; 4-Iodonitrobenzene; 1-碘-4-硝基苯

Database IDs

• CAS Number: 636-98-6
• EC Number: 211-272-7
• MDL Number: MFCD00007299
• Beilstein Number: 1100378
• PubChem SID: 160974037; 24896164
• PubChem CID: 12495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8421745
• LogD (pH = 7.4): 2.8421745
• Log P: 2.8421745
• Molar Refractivity: 45.741 cm^3
• Polarizability: 17.568134 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173 °C(lit.); 171-173°C; 172-177°C
• Boiling Point: 288-290°C; 289 °C/772 mmHg(lit.); 289°C/772; 289°C/772mm
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: IC6H4NO2

DETAILS

MP Biomedicals - 05210574

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I9805

Packaging
25, 100 g in glass bottle