4-Bromo-2-nitroanisole

HCID 118533CAS 33696-00-3

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: ORBHQHXVVMZIDP-UHFFFAOYSA-N
Molecular formula: C7H6BrNO3
Average molar mass: 232.03 g/mol
Monoisotopic mass: 230.95310515

Names & identifiers

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

Names & synonyms

4-Bromo-2-nitroanisole33696-00-34-bromo-1-methoxy-2-nitrobenzeneDTXSID30187378EINECS 251-642-5RefChem:519778DTXCID40109869251-642-5MFCD000555293-Bromo-6-methoxynitrobenzeneBenzene, 4-bromo-1-methoxy-2-nitro-4-Brom-2-nitroanisol

Show more names

2-nitro-4-broMoanisoleArgatroban Impurity 92Eltrombopag Impurity 364-Bromo-2-nitroanisole >3-Bromo-6-methoxynitrobenzene5-Bromo-2-methoxynitrobenzene1-Methoxy-2-nitro-4-bromobenzene

4-Bromo-2-nitroanisol4-Bromo-1-methoxy-2-nitro-benzene4-bromo-2-nitro-anisoleAKOS000265435CS-W009144SY0169962-methoxy-5-bromonitrobenzeneEN300-160502

Database identifiers

CAS: 33696-00-3
PubChem CID: 118533
DTXSID: DTXSID30187378
UNII: 487J6WZF2K
EC Number: 251-642-5
Nikkaji: J308.523F

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

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 87 °C · 87 °C
Boiling point: 303.3 · 303.3±22.0 °C(Predicted)
Density: 1.64 · 1.640
storage temp.: 2 · 2-8°C
form: Solid
color: Light yellow to Yellow to Green
InChI: 1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey: ORBHQHXVVMZIDP-UHFFFAOYSA-N
SMILES: COc1ccc(Br)cc1[N+]([O-])=O
CAS DataBase Reference: 33696 · 33696-00-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
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
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2909309090 · 2909309090
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 5 reports by companies from 5 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

hs_code: 2909309090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
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 · 1 item

Uses4-Bromo-2-nitroanisole serves as a starting material in a Suzuki coupling with 2-furanylboronic acid MIDA ester, catalyzed by tetrakis(triphenylphosphine)palladium(0) in the presence of sodium carbonate, to give 2-(4-methoxy-3-nitrophenyl)furan[2].