3-[(3-Ethoxyacryloyl)amino]benzoic acid

HCID 54535487

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 83734-42-3
Standard SMILES: CCOC=CC(=O)Nc1cccc(C(=O)O)c1
InChIKey: YZMGOVZHTUYCIT-UHFFFAOYSA-N
Molecular formula: C12H13NO4
Average molar mass: 235.24 g/mol
Monoisotopic mass: 235.0844579

Names & identifiers

Preferred name: 3-[(3-Ethoxyacryloyl)amino]benzoic acid
IUPAC: 3-(3-ethoxyprop-2-enoylamino)benzoic acid
English name: (E)-3-(3-ethoxyacrylaMido)benzoic acid
Molecular formula: C12H13NO4
Molecular weight: 235.24

Names & synonyms

3-[[(E)-3-Ethoxyprop-2-enoyl]amino]benzoic acidSCHEMBL9294171DTXSID80712038YZMGOVZHTUYCIT-UHFFFAOYSA-N3-[(3-Ethoxyacryloyl)amino]benzoic acidm-carboxy-N-(beta-ethoxyacryloyl)aniline3-(3-ethoxyprop-2-enoylamino)benzoic acid3-(3-ETHOXYPROP-2-ENAMIDO)BENZOIC ACID3-(3-Ethoxyacrylamido)benzoic acid(E)-3-(3-ethoxyacrylaMido)benzoic acid(E)-3-(3-Ethoxyacryloylamino)benzoic acidBenzoic acid, 3-[(3-ethoxy-1-oxo-2-propenyl)amino]-

Show more names

Benzoic acid, 3-[(3-ethoxy-1-oxo-2-propen-1-yl)amino]-

Database identifiers

CAS: 83734-42-3
PubChem CID: 54535487
DTXSID: DTXSID80712038

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 200.5 · 200.5-202 °C(Solvent: Methanol)
Boiling point: 472.221 · 472.221±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.275 · 1.275±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 4.057 · 4.057±0.10(predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2922390090 · 2922390090