2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester

HCID 1382954CAS 69404-00-8

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: ATHBGWVHAWGMAL-UHFFFAOYSA-N
Molecular formula: C11H9NO5
Average molar mass: 235.19 g/mol
Monoisotopic mass: 235.04807239

Names & identifiers

Preferred name: 2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester
IUPAC: ethyl 5-nitro-1-benzofuran-2-carboxylate
English name: ETHYL 5-NITROBENZOFURAN-2-CARBOXYLATE
Molecular formula: C11H9NO5
Molecular weight: 235.19

Names & synonyms

Ethyl 5-nitrobenzofuran-2-carboxylate69604-00-82-Benzofurancarboxylic acid, 5-nitro-, ethyl esterBWP4ZD8WZFRefChem:1062318614-989-769404-00-8ethyl 5-nitro-1-benzofuran-2-carboxylateMFCD00275272Ethyl 5-nitrobenzo[b]furan-2-carboxylate5-NITROBENZO[B]FURAN-2-CARBOXYLIC ACID ETHYL ESTER5-Nitrobenzofuran-2-carboxylic acid ethyl ester

Show more names

Ethyl-5-nitrobenzofuran-2-carboxilateEthyl 5-nitrobenzofuran-2-carboxylate ,97%5-nitro-2-benzofurancarboxylic acid ethyl ester

SCHEMBL2249264DTXSID50989694CS-M1104ethyl 5-nitrobenzo[d]furan-2-carboxylateEthyl 5-nitrobenzofuran-2-carboxylate, 97%Ethyl5-Nitrobenzofuran-2-carboxylateUNII-BWP4ZD8WZFA836478

Database identifiers

CAS: 69404-00-8、69604-00-8
PubChem CID: 1382954
DTXSID: DTXSID50989694
UNII: BWP4ZD8WZF
EC Number: 614-989-7、672-147-4

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 313

Physicochemical properties

Melting point: 150 · 150-155 °C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety Statements: 24 · 24/25
HS Code: 29329990 · 29329990

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29329990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

UsesDeriatives of benzofuran-2-carboxylic acid are known for exhibiting various pharmacological activities such as selective adenosine A2A receptor antagonists, anti-inflammatory agents and local anaesthetics. Benzofuran-2-carboxylic acids bearing benzoyl nitrogen such as Ethyl 5-Nitrobenzofuran-2-carboxylate, are used as DNA-binding groups, where the these structural subunits mimic natural antitumor agents such as duocarmycin and netropsin.