CAS 5197-28-4 2-Bromo-4-nitroanisole (HCID 78870)

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Basic information

CAS: 5197-28-4
Standard SMILES: COc1ccc([N+](=O)[O-])cc1Br
InChIKey: JMUDXQVNBZCQRF-UHFFFAOYSA-N
Molecular formula: C7H6BrNO3
Average molar mass: 232.03 g/mol
Monoisotopic mass: 230.95310515

Names & identifiers

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

Names & synonyms

2-Bromo-4-nitroanisole2-bromo-1-methoxy-4-nitrobenzeneAnisole, 2-bromo-4-nitro-EINECS 225-983-5JMUDXQVNBZCQRF-UHFFFAOYSA-DTXSID10199934NSC 143545RefChem:466606DTXCID70122425225-983-5InChI=1/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H35197-28-4

Show more names

2-Bromo-4-nitroanisole >2-BROMO-4-NITROANISOLE 95%1-Methoxy-2-bromo-4-nitrobenzeneBenzene,2-broMo-1-Methoxy-4-nitro-2-Bromo-1-methoxy-4-nitrobenzene, 2-Bromo-4-nitrophenyl methyl ether

BENZENE, 2-BROMO-1-METHOXY-4-NITRO-3-Bromo-4-methoxynitrobenzeneMFCD000412424-Nitro-2-bromanisol2-bromo-1-methoxy-4-nitro-benzeneNSC143545SCHEMBL145997STL366088

Database identifiers

CAS: 5197-28-4
PubChem CID: 78870
DTXSID: DTXSID10199934
UNII: KX2KFZ7UDV
EC Number: 225-983-5
Nikkaji: J297.932B

Properties

Computed structural properties

XLogP: 2.8
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: 104 · 104-106 °C (lit.)
Boiling point: 306.3 · 306.3±22.0 °C(Predicted)
Density: 1.64 · 1.640±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Brown
BRN: 2556372 · 2556372
InChI: 1S/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey: JMUDXQVNBZCQRF-UHFFFAOYSA-N
SMILES: COc1ccc(cc1Br)[N+]([O-])=O
CAS DataBase Reference: 5197 · 5197-28-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (85.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2909309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
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

Uses2-Bromo-4-nitroanisole is mainly used as an organic synthetic raw material or intermediate compound. It can be used to prepare 3-Bromo-4-methoxyaniline and its derivatives.