4-Bromo-3-nitroanisole

HCID 79288

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Basic information

CAS: 5344-78-5
Standard SMILES: COc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: KCOBIBRGPCFIGF-UHFFFAOYSA-N
Molecular formula: C7H6BrNO3
Average molar mass: 232.03 g/mol
Monoisotopic mass: 230.95310515

Names & identifiers

Preferred name: 4-Bromo-3-nitroanisole
IUPAC: 1-bromo-4-methoxy-2-nitrobenzene
English name: 4-Bromo-3-nitroanisole
Molecular formula: C7H6BrNO3
Molecular weight: 232.03

Names & synonyms

4-Bromo-3-nitroanisole5344-78-51-Bromo-4-methoxy-2-nitrobenzeneEINECS 226-290-0DTXSID90201605NSC 1161RefChem:520015DTXCID80124096226-290-0Benzene, 1-bromo-4-methoxy-2-nitro-4-Bromo-3-nitroanisolMFCD00051511

Show more names

TIMTEC-BB SBB0099744-Brom-3-nitroanisol4-Bromo-3-nitroanlsole4-BROMO-3-NITROTHIOANISOLE4-Bromo-3-nitroanisole >4-bromo-3-nitrobenzyl ether3-nitro-4-bromobenzyl ether

1-Bromo-4-methoxy-2-nitro-benzene4-BROMO-3-NITROPHENYL METHYL ETHERNSC11614-bromo-5-nitroanisole:4-Bromo-3-nitroanisoleSCHEMBL63202-bromo-5-methoxynitrobenzene4-Bromo-3-nitroanisole, 97%

Database identifiers

CAS: 5344-78-5
PubChem CID: 79288
DTXSID: DTXSID90201605
EC Number: 226-290-0
Nikkaji: J217.909A

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 32 · 32-34 °C (lit.)
Boiling point: 153 · 153-154 °C/13 mmHg (lit.)
Density: 1.8134 · 1.8134 (rough estimate)
refractive index: 1.609 · 1.6090 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to lump to clear liquid
color: White or Colorles to Yellow to Orange
BRN: 2446617 · 2446617
InChI: InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: KCOBIBRGPCFIGF-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C(OC)C=C1[N+]([O-])=O
CAS DataBase Reference: 5344 · 5344-78-5(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Bromo-3-nitroanisole(5344-78-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
HS Code: 29093090 · 29093090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4-Bromo-3-nitroanisole was used in the synthesis of:4-bromo-5-methoxyaniline2-(4-methoxy-2-nitrophenylsulfanyl)benzoic acid4-(1-diethylamino-4-pentylamino)-3-nitrochlorobenzene

General DescriptionFT-IR and FT-Raman spectra of 4-bromo-3-nitroanisole have been studied.