Benzenamine, 2-bromo-4-nitro-

HCID 25840CAS 13296-94-1

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: CGPPWNTVTNCHDO-UHFFFAOYSA-N
Molecular formula: C6H5BrN2O2
Average molar mass: 217.02 g/mol
Monoisotopic mass: 215.9534395

Names & identifiers

Preferred name: Benzenamine, 2-bromo-4-nitro-
IUPAC: 2-bromo-4-nitroaniline
English name: 2-Bromo-4-nitroaniline
Molecular formula: C6H5BrN2O2
Molecular weight: 217.02

Names & synonyms

2-Bromo-4-nitroaniline13296-94-1Benzenamine, 2-bromo-4-nitro-ANILINE, 2-BROMO-4-NITRO-2-bromo-4-nitrobenzenamineEINECS 236-318-3NSC 28330BRN 2803493DTXSID30654053-12-00-01675 (Beilstein Handbook Reference)RefChem:561677DTXCID7034125

Show more names

2-bromo-4-nitro-anilinAKOS BBB/074BUTTPARK 147\16-92TIMTEC-BB SBB0075902-Brom-4-nitroanilin6-Bromo-p-nitroaniline2-BROMO-4-NITRO-PHENYLAMINE

236-318-3MFCD000251522-Bromo-4-nitrophenylamine2-BROMO-4-NITRO-ANILINE2-bromo4-nitroanilineNSC28330AKOS000275959PS-4135

Database identifiers

CAS: 13296-94-1
PubChem CID: 25840
DTXSID: DTXSID3065405
EC Number: 236-318-3
Nikkaji: J38.255H

Properties

Computed structural properties

XLogP: 2.3
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: 104 °C · 104°C
Boiling point: 351.8 · 351.8±22.0 °C(Predicted)
Density: 1.7917 · 1.7917 (rough estimate)
refractive index: 1.515 · 1.5150 (estimate)
Flash point: 166 ℃ · 166℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: -1.18 · -1.18±0.10(Predicted)
color: Dark Yellow
Stability: Hygroscopic
CAS DataBase Reference: 13296 · 13296-94-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 2 · Benzenamine, 2-bromo-4-nitro-(13296-94-1)
EPA Substance Registry System: 2 · 2-Bromo-4-nitroaniline (13296-94-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Hazard Codes: T,Xi
Risk Statements: 23 · 23/24/25-33
Safety Statements: 28 · 28-37-45
RTECS: 9350000 · BW9350000
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29214200 · 29214200

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

Safety data

tsca: TSCA listed
rtecs: BW9350000
hs_code: 29214200
risk_code: 23/24/25-33
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xi
safety_code: 28-37-45
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 2-bromo-4-nitro-: ACTIVE

Applications · 1 item

Uses2-Bromo-4-nitroaniline is used as a reagent in the synthesis of novel tetrahydrothienopyridopyrimidine derivatives which exhibit antibacterial and antifungal activity against a variety of microorganisms in vitro. Also used as a reagent in synthesis of dialkylimidazole inhibitors of Trypanosoma cruzi sterol 14α-demethylase as anti-Chagas disease agents.