1-Iodo-3,5-dinitrobenzene

C₆H₃IN₂O₄CAS 6276-04-6294.00 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₃IN₂O₄
Molar mass: 294.00 g/mol
Exact mass: 293.9138 Da
logP: 2.11Crippen estimate
Polar surface area: 86.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed11.4% of notifiers
H312 Harmful in contact with skin11.4% of notifiers
H315 Causes skin irritation11.4% of notifiers
H317 May cause an allergic skin reaction97.7% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H332 Harmful if inhaled11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6276-04-6

SMILES

C1=C(C=C(C=C1[N+](=O)[O-])I)[N+](=O)[O-]

InChIKey

AISNAASNOWRWIR-UHFFFAOYSA-N

InChI

InChI=1S/C6H3IN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-Iodo-3,5-dinitrobenzene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Fluoro-3-iodo-5-nitrobenzene3819-88-371 % similar 1,3,5-Trinitrobenzene99-35-471 % similar 1-Iodo-3-nitrobenzene645-00-164 % similar 1-Iodo-4-nitrobenzene636-98-662 % similar 1,2,3-Triiodo-5-nitrobenzene53663-23-357 % similar 1-Bromo-3,5-dinitrobenzene18242-39-256 % similar 3,5-Dinitroaniline618-87-156 % similar 4-Iodo-4'-nitro-1,1'-biphenyl29170-08-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dinitroiodobenzene709-49-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook