ethyl 7-hydroxy-4-oxo-4H-chromen-2-carboxylate

HCID 5376802

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Basic information

CAS: 23866-72-0
Standard SMILES: CCOC(=O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: RKIMFICEWCXBCE-UHFFFAOYSA-N
Molecular formula: C12H10O5
Average molar mass: 234.2 g/mol
Monoisotopic mass: 234.05282342

Names & identifiers

Preferred name: ethyl 7-hydroxy-4-oxo-4H-chromen-2-carboxylate
IUPAC: ethyl 7-hydroxy-4-oxochromene-2-carboxylate
English name: ETHYL 7-HYDROXY-4-OXO-4H-CHROMENE-2-CARBOXYLATE
Molecular formula: C12H10O5
Molecular weight: 234.2

Names & synonyms

23866-72-0Ethyl 7-hydroxy-4-oxo-4H-chromen-2-carboxylateDTXSID70178568RefChem:138852DTXCID301010597-hydroxy-4-oxo-4H-chromen-2--carboxylic acid ethyl esterEthyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylateethyl 7-hydroxy-4-oxochromene-2-carboxylateMFCD00100382ethyl 7-hydroxy-4-oxo-4H-1-benzopyran-2-carboxylateCHEMBL827492-ethoxycarbonyl-7-hydroxychromone

Show more names

ethyl7-hydroxy-4-oxochromene-2-carboxylateEthyl7-hydroxy-4-oxo-4H-chromene-2-carboxylate97%Ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate 97%Ethyl7-hydroxy-4-oxo-4H-1-benzopyran-2-carboxylate97%Ethyl 7-hydroxy-4-oxo-4H-1-benzopyran-2-carboxylate 97%7-Hydroxy-4-oxo-4H-1-benzopyran-2-carboxylic acid ethyl ester

4H-1-Benzopyran-2-carboxylic acid, 7-hydroxy-4-oxo-, ethyl ester7-Hydroxy-4-oxo-4H-chromene-2-carboxylic acid ethyl esterMaybridge1_0020824H-1-Benzopyran-2-carboxylicacid, 7-hydroxy-4-oxo-, ethyl esterOprea1_029571SCHEMBL1021783SCHEMBL29495537HMS547G14

Database identifiers

CAS: 23866-72-0
PubChem CID: 5376802
DTXSID: DTXSID70178568
ChEMBL: CHEMBL82749
Nikkaji: J104.311K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 360

Physicochemical properties

Melting point: 222 °C · 222 °C
Boiling point: 408.6 · 408.6±45.0 °C(Predicted)
Density: 1.397 · 1.397±0.06 g/cm3(Predicted)
pka: 6.94 · 6.94±0.40(Predicted)
CAS DataBase Reference: 23866 · 23866-72-0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2932990090 · 2932990090

Safety & regulation

Safety data

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501