1-Iodo-3-nitrobenzene
Properties
- Molecular formula
- C6H4INO2
- Molar mass
- 249.01 g/mol
- Exact mass
- 248.9287 Da
- Density
- 1.9477 g/mL (at 50 °C)
- Melting point
- 38.5 °C
- Boiling point
- 280 °C
- Flash point
- 71.7 °C
- Water solubility
- < 1 g/L (18.9 °C)
- logP
- 2.20Crippen estimate
- Polar surface area
- 43.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H228 Flammable solid89.1% of notifiers
- H302 Harmful if swallowed95.7% of notifiers
- H312 Harmful in contact with skin97.8% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled97.8% of notifiers
- H335 May cause respiratory irritation95.7% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501
Identifiers
CAS number
645-00-1SMILES
O=[N+]([O-])c1cccc(I)c1InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-NInChI
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- Benzene, 1-iodo-3-nitro-
- m-Iodonitrobenzene
- 3-Iodonitrobenzene
- m-Nitrophenyl iodide
- 3-Iodo-1-nitrobenzene
- 3-Nitrophenyl iodide
- 3-Nitroiodobenzene
- m-Nitroiodobenzene
- NSC 3538
- 3-Nitro-1-iodobenzene
Work with 1-Iodo-3-nitrobenzene
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
1,3-Dinitrobenzene99-65-069 % similar
1-Iodo-3,5-dinitrobenzene6276-04-664 % similar
3-Nitrochlorobenzene121-73-358 % similar
1-Fluoro-3-nitrobenzene402-67-558 % similar
3-Nitrobiphenyl2113-58-856 % similar
Bis(3-nitrophenyl) disulfide537-91-756 % similar
3-Nitrophenol554-84-756 % similar
1-Bromo-3-nitrobenzene585-79-556 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.