1-iodo-2-nitrobenzene

• ChemBase ID: 8761
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1ccc(c(c1)[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1ccccc1I
• InChI: InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
• InChIKey: JXMZUNPWVXQADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-nitrobenzene
• IUPAC Traditional name: benzene, 1-iodo-2-nitro-
• Synonyms: 1-Iodo-2-nitrobenzene; 1-Iodo-2-nitrobenzene; 2-Iodonitrobenzene; 1-Iodo-2-nitrobenzene; 2-Nitroiodobenzene; 2-Iodonitrobenzene; 1-碘-2-硝基苯

Database IDs

• CAS Number: 609-73-4
• EC Number: 210-200-1
• MDL Number: MFCD00007088
• Beilstein Number: 2044110
• PubChem SID: 160972068; 24848264
• PubChem CID: 69115

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: 17.577745 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 49-51 °C(lit.); 49-51°C
• Boiling Point: 288-289 °C(lit.); 288-289°C; 288-289°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT; 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; 26-36/37
• TSCA Listed: true; 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%
• Linear Formula: IC6H4NO2

DETAILS

Sigma Aldrich - 136190

Packaging
25 g in glass bottle