1-iodo-3-nitrobenzene

• ChemBase ID: 89070
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: Ic1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: Ic1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
• InChIKey: CBYAZOKPJYBCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-nitrobenzene
• IUPAC Traditional name: 3-iodonitrobenzene
• Synonyms: 3-Nitroiodobenzene; 3-Iodonitrobenzene; m-IODONITROBENZENE; 1-Iodo-3-nitrobenzene; 3-Iodonitrobenzene; 1-Iodo-3-nitrobenzene; 1-Iodo-3-nitrobenzene; 1-碘-3-硝基苯

Database IDs

• CAS Number: 645-00-1
• EC Number: 211-427-9
• MDL Number: MFCD00007218
• Beilstein Number: 1525167
• PubChem SID: 24848660; 162075956
• PubChem CID: 12574

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: 17.568542 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C; 36 - 38°C; 36-38 °C(lit.)
• Boiling Point: 279-280°C; 280 °C(lit.); 280°C
• Flash Point: 161.6 °F; 71°C(159°F); 72 °C; 72°C

Safety Information

• Storage Warning: Flammable/Harmful; Light Sensitive
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1325; UN2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-20/21/22-33-36/37/38; 11-20/21/22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335-H228-H373
• GHS Precautionary statements: P210-P241-P260-P305+P351+P338-P405-P501A; P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: IC6H4NO2

DETAILS

MP Biomedicals - 05212525

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144495

Packaging
25, 100 g in glass bottle