4-Ethoxy-m-anisic acid

HCID 77069CAS 3535-30-6

Substructure search Find similar structures

Basic information

Standard SMILES: CCOc1ccc(C(=O)O)cc1OC
InChIKey: LBYKODYNFRCBIR-UHFFFAOYSA-N
Molecular formula: C10H12O4
Average molar mass: 196.2 g/mol
Monoisotopic mass: 196.07355886

Names & identifiers

Preferred name: 4-Ethoxy-m-anisic acid
IUPAC: 4-ethoxy-3-methoxybenzoic acid
English name: 4-Ethoxy-3-methoxy-benzoic acid
Molecular formula: C10H12O4
Molecular weight: 196.2

Names & synonyms

4-ethoxy-3-methoxybenzoic acid3535-30-64-Ethoxy-m-anisic acidBenzoic acid, 4-ethoxy-3-methoxy-3-Methoxy-4-ethoxybenzoic acid4K4FR67MHEEINECS 222-567-5NSC-243739ETOBENZANID METABOLITEVANILLIC ACID ETHYL ETHERDTXSID20188839NSC 243739

Show more names

AKOS 214-34RARECHEM AL BE 02554-ethoxy-3-methoxybenzoic acid(SALTDATA: FREE)Etobenzanid metabolite (4-Ethoxymethoxy benzoic acid)

RefChem:988334-ethoxy-3-methoxybenzoateDTXCID30111330222-567-54-Ethoxy-3-methoxy-benzoic acidMFCD00127725MLS000098237SMR000066883

Database identifiers

CAS: 3535-30-6
PubChem CID: 77069
DTXSID: DTXSID20188839
ChEMBL: CHEMBL1363623
UNII: 4K4FR67MHE
EC Number: 222-567-5
Nikkaji: J216.179F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 193

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 195 · 195-196 °C
Boiling point: 316.4 · 316.4±22.0 °C(Predicted)
Density: 1.178 · 1.178±0.06 g/cm3(Predicted)
pka: 4.37 · 4.37±0.10(Predicted)
FDA UNII: 4 K4FR67MHE · 4K4FR67MHE
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090

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: 2918999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501