2,4-Dinitroiodobenzene

HCID 69730CAS 709-49-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1
InChIKey: FXMKXMJLXRTQSW-UHFFFAOYSA-N
Molecular formula: C6H3IN2O4
Average molar mass: 294 g/mol
Monoisotopic mass: 293.91375458

Overview

2,4-dinitroiodobenzene is iodobenzene substituted at C-2 and -4 with nitro groups. It is a C-nitro compound and an organoiodine compound.

Names & identifiers

Preferred name: 2,4-Dinitroiodobenzene
IUPAC: 1-iodo-2,4-dinitrobenzene
English name: 2,4-Dinitroiodobenzene
Molecular formula: C6H3IN2O4
Molecular weight: 294

Names & synonyms

2,4-Dinitroiodobenzene1-Iodo-2,4-dinitrobenzene709-49-92,4-dinitro-1-iodobenzeneNOT697X2XMDTXSID10221128NSC-10266CHEBI:59000RefChem:443834DTXCID10143619211-908-3Benzene, 1-iodo-2,4-dinitro-

Show more names

AKOS 907476-IODO-1,3-DINITROBENZENE2,4-Dinitroiodobenzene >2,4-Dinitroiodobenzene,98%

1-iodo-2,4-dinitro-benzeneMFCD00039738CCRIS 7907EINECS 211-908-34-iodo-1,3-dintrobenzene6-iodo-1,3-dintrobenzene2,4-DINITROPHENYL IODIDEIODO-2,4-DINITROBENZENE, 1-

Database identifiers

CAS: 709-49-9
PubChem CID: 69730
DTXSID: DTXSID10221128
ChEBI: CHEBI:59000
UNII: NOT697X2XM
EC Number: 211-908-3
Nikkaji: J193.079F

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 91.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 224

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 86 · 86-88 °C(lit.)
Boiling point: 351.8 · 351.8±32.0 °C(Predicted)
Density: 2.174 · 2.174±0.06 g/cm3(Predicted)
form: powder to crystal
color: Light yellow to Yellow to Orange
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
BRN: 1113584 · 1113584
CAS DataBase Reference: 709 · 709-49-9(CAS DataBase Reference)
FDA UNII: 697 X2XM · NOT697X2XM
NIST Chemistry Reference: 2 · 2,4-Dinitroiodobenzene(709-49-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H317-H335
Precautionary statements: 262 · P262-P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 42 · 42/43
Safety Statements: 22 · 22-26-37
WGK Germany: 3 · 3
HS Code: 2904.2 · 2904.20.4500

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; May cause skin sensitization; [Alfa Aesar MSDS] See 1-Chloro-2,4-dinitrobenzene and 1-Fluoro-2,4-dinitrobenzene.

Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Safety data

wgk: 3
hs_code: 2904.20.4500
risk_code: 42/43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-37
Hazard statements: H315-H319-H317-H335
Precautionary statements: P262-P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313