CAS 5228-61-5 5-Bromo-2-nitroaniline (HCID 5314766)

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Basic information

CAS: 5228-61-5
Standard SMILES: Nc1cc(Br)ccc1[N+](=O)[O-]
InChIKey: RMIFLIVHJLREFJ-UHFFFAOYSA-N
Molecular formula: C6H5BrN2O2
Average molar mass: 217.02 g/mol
Monoisotopic mass: 215.9534395

Names & identifiers

Preferred name: 5-Bromo-2-nitroaniline
IUPAC: 5-bromo-2-nitroaniline
English name: 5-bromo-2-nitrobenzenamine
Molecular formula: C6H5BrN2O2
Molecular weight: 217.02

Names & synonyms

5-bromo-2-nitroaniline5228-61-5DTXSID90415669RefChem:301724DTXCID60366518837-975-45-bromo-2-nitrobenzenamineBenzenamine, 5-bromo-2-nitro-MFCD090568365-bromo-2-nitro-aniline5-Brom0-2-nitro-phenylamine(5-bromo-2-nitro-phenyl)amine

Show more names

2-Amino-4-bromonitrobenzene3-Amino-4-nitrobromobenzene(5-BroMo-2-nitrophenyl)aMine

AE-641/00131043CS-W003590MB070345-bromo-2-nitroanlineBenzenamine, 5-bromo-2-nitro5-Bromo-2-nitro5-BROMO-2-NITRO-PHENYLAMINE5-Bromo-2-nitro aniline

Database identifiers

CAS: 5228-61-5
PubChem CID: 5314766
DTXSID: DTXSID90415669
EC Number: 837-975-4
Nikkaji: J1.142.480E

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 151 · 151-152 °C
Boiling point: 331.9 · 331.9±22.0 °C(Predicted)
Density: 1.812 · 1.812±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: -1.53 · -1.53±0.25(Predicted)
color: Light yellow to yellow
InChI: InChI=1S/C6H5BrN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
InChIKey: RMIFLIVHJLREFJ-UHFFFAOYSA-N
SMILES: C1(N)=CC(Br)=CC=C1[N+]([O-])=O
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2921420090
Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405