1-Bromo-3,5-dinitrobenzene

HCID 44534CAS 18242-39-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: OLDMYNWXIGPOCI-UHFFFAOYSA-N
Molecular formula: C6H3BrN2O4
Average molar mass: 247 g/mol
Monoisotopic mass: 245.92761868

Names & identifiers

Preferred name: 1-Bromo-3,5-dinitrobenzene
IUPAC: 1-bromo-3,5-dinitrobenzene
English name: 1-Bromo-3,5-dinitro-benzene
Molecular formula: C6H3BrN2O4
Molecular weight: 247

Names & synonyms

1-Bromo-3,5-dinitrobenzene18242-39-2DTXSID50864816RefChem:430345DTXCID80813291804-805-51-bromo-3,5-dinitro-benzeneBenzene, 1-bromo-3,5-dinitro-3,5-Dinitrobromobenzene5-BROMO-1,3-DINITROBENZENEMFCD001565961-Bromo-3,5-dinitro benzene

Show more names

-BROMO-3,5-DINITROBENZENE1-Bromo-3,5-dinitrobenzene 99%1-Bromo-3,5-Dinitrobenzene,>98%

63460-06-0Benzene, 1-?bromo-?3,?5-?dinitro-3-bromo 1,5-dinitrobenzeneSCHEMBL1026447CS-M0502AKOS015967332EN300-67115BROMODINITROBENZENE

Database identifiers

CAS: 18242-39-2、63460-06-0
PubChem CID: 44534
DTXSID: DTXSID50864816
EC Number: 804-805-5
Nikkaji: J514.460D

Properties

Computed structural properties

XLogP: 2
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: 202

Physicochemical properties

Melting point: 75 · 75-76℃
Boiling point: 309.3 · 309.3±22.0 °C(Predicted)
Density: 1.91 · 1.910
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Powder
color: Off-white
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
InChIKey: OLDMYNWXIGPOCI-UHFFFAOYSA-N
SMILES: C1(Br)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
HazardClass: 6.1 · 6.1
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.