CAS 16588-26-4 2-Bromo-1-chloro-4-nitrobenzene (HCID 2735549)

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Basic information

CAS: 16588-26-4
Standard SMILES: O=[N+]([O-])c1ccc(Cl)c(Br)c1
InChIKey: CGTVUAQWGSZCFH-UHFFFAOYSA-N
Molecular formula: C6H3BrClNO2
Average molar mass: 236.45 g/mol
Monoisotopic mass: 234.90356812

Names & identifiers

Preferred name: 2-Bromo-1-chloro-4-nitrobenzene
IUPAC: 2-bromo-1-chloro-4-nitrobenzene
English name: 3-Bromo-4-chloronitrobenzene
Molecular formula: C6H3BrClNO2
Molecular weight: 236.45

Names & synonyms

16588-26-42-bromo-1-chloro-4-nitrobenzeneRefChem:466060889-546-63-Bromo-4-chloronitrobenzene1-Bromo-2-chloro-5-nitrobenzeneBENZENE, 2-BROMO-1-CHLORO-4-NITRO-MFCD001004371-chloro-2-bromo-4-nitrobenzene3-bromo4-chloronitrobenzene2-bromo-4-nitrochlorobenzeneSCHEMBL899840

Show more names

Bromochloronitrobenzene3-Bromo-4-chloronitrobenzene >3-BROMO-4-CHLORONITROBENZENE 97+%3-Bromo-4-chloronitrobenzene 95+%Benzene,2-broMo-1-chloro-4-nitro-3-BROMO-4-CHLORONITROBENZENE ISO 9001：2015 REACH

3-bromo-4-chloro-nitrobenzeneSTL368058AKOS009158015GS-3404SY0178071-chloro-2AM20060274SJN3Z8G6KE

Database identifiers

CAS: 16588-26-4
PubChem CID: 2735549
DTXSID: DTXSID30370788
UNII: SJN3Z8G6KE
EC Number: 889-546-6
Nikkaji: J534.037C

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 58 °C · 58°C
Boiling point: 100 °C · 100 °C(Press: 0.1 Torr)
Density: 1.827 · 1.827±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow to Light orange
InChI: InChI=1S/C6H3BrClNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
InChIKey: CGTVUAQWGSZCFH-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C([N+]([O-])=O)C=C1Br
CAS DataBase Reference: 16588 · 16588-26-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.