2-Ethoxy-4-nitrobenzoic acid

HCID 2736347CAS 2486-66-0

Substructure search Find similar structures

Basic information

Standard SMILES: CCOc1cc([N+](=O)[O-])ccc1C(=O)O
InChIKey: BSIOETYGDXDWBR-UHFFFAOYSA-N
Molecular formula: C9H9NO5
Average molar mass: 211.17 g/mol
Monoisotopic mass: 211.04807239

Names & identifiers

Preferred name: 2-Ethoxy-4-nitrobenzoic acid
IUPAC: 2-ethoxy-4-nitrobenzoic acid
English name: 2-ETHOXY-4-NITROBENZOIC ACID
Molecular formula: C9H9NO5
Molecular weight: 211.17

Names & synonyms

2-Ethoxy-4-nitrobenzoic acid2486-66-0DTXSID30371295RefChem:260346DTXCID90322329Benzoic acid, 2-ethoxy-4-nitro-MFCD026838652-ethoxy-4-nitro-benzoic AcidSCHEMBL978384-Nitro-2-ethoxybenzoic acidBSIOETYGDXDWBR-UHFFFAOYSA-N2-(Ethyloxy)-4-nitrobenzoic acid

Show more names

2-Carboxy-5-nitrophenetole, 4-Carboxy-3-ethoxynitrobenzene

2-Ethoxy-4-nitrobenzoic acid, 98%AKOS009158792AKOS015889413FE55466PS-10474SY064875DB-046561CS-0313036

Database identifiers

CAS: 2486-66-0
PubChem CID: 2736347
DTXSID: DTXSID30371295
EC Number: 681-777-9

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 148 · 148-151 °C(lit.)
Boiling point: 395.9 · 395.9±27.0 °C(Predicted)
Density: 1.368 · 1.368±0.06 g/cm3(Predicted)
pka: 3.24 · 3.24±0.13(Predicted)
form: crystalline solid
color: Light yellow
InChI: 1S/C9H9NO5/c1-2-15-8-5-6(10(13)14)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey: BSIOETYGDXDWBR-UHFFFAOYSA-N
SMILES: CCOc1cc(ccc1C(O)=O)[N+]([O-])=O
CAS DataBase Reference: 2486 · 2486-66-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29163990 · 29163990
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.