2-Bromo-5-nitroanisole

HCID 101293CAS 77337-82-7

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc([N+](=O)[O-])ccc1Br
InChIKey: NTKADLOYTKVXQN-UHFFFAOYSA-N
Molecular formula: C7H6BrNO3
Average molar mass: 232.03 g/mol
Monoisotopic mass: 230.95310515

Names & identifiers

Preferred name: 2-Bromo-5-nitroanisole
IUPAC: 1-bromo-2-methoxy-4-nitrobenzene
English name: 2-Bromo-5-nitroanisole
Molecular formula: C7H6BrNO3
Molecular weight: 232.03

Names & synonyms

2-Bromo-5-nitroanisole77337-82-71-Bromo-2-methoxy-4-nitrobenzene4-Bromo-3-methoxynitrobenzene2-Bromo-5-nitroanisolBenzene, 1-bromo-2-methoxy-4-nitro-55S5YMP2XFEINECS 278-669-52-Bromo-5-nitro anisoleNSC-405572NTKADLOYTKVXQN-UHFFFAOYSA-DTXSID50228070

Show more names

2-Methoxy-4-nitrobromobenzene2-Bromo-5-nitroanisole >2-Bromo-5-nitroanisole,98%2-bromo-5-nitrobenzyl ether2-BroMo-5-nitroanisole, 97+%2-BroMo-5-nitroanisole, 98% 10GR

NSC 405572RefChem:85782DTXCID70150561278-669-5InChI=1/C7H6BrNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3NTKADLOYTKVXQN-UHFFFAOYSA-NMFCD000412501-Bromo-2-methoxy-4-nitro-benzene

Database identifiers

CAS: 77337-82-7
PubChem CID: 101293
DTXSID: DTXSID50228070
UNII: 55S5YMP2XF
EC Number: 278-669-5
Nikkaji: J307.947C

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: 99 · 99-103 °C
Boiling point: 302.1 · 302.1±22.0 °C(Predicted)
Density: 1.64 · 1.640±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: Crystalline Powder
color: Light brown
λmax: 324 nm · 324nm(EtOH)(lit.)
BRN: 2520496 · 2520496
CAS DataBase Reference: 77337 · 77337-82-7(CAS DataBase Reference)
FDA UNII: 55 S5YMP2XF · 55S5YMP2XF
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 24 · 24/25-26
Hazard Note: Irritant
HS Code: 29093090 · 29093090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (81.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (81.6%)

Safety data

hs_code: 29093090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 24/25-26
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a