chempirical

3-Carbethoxycoumarin

C12H10O4CAS 1846-76-0218.21 g/mol

Open in Covalent MOL file
OOOO
Ester

Properties

Molecular formula
C12H10O4
Molar mass
218.21 g/mol
Exact mass
218.0579 Da
Melting point
92–94 °C
logP
1.97Crippen estimate
Polar surface area
56.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
1846-76-0
SMILES
CCOC(=O)c1cc2ccccc2oc1=O
InChIKey
XKHPEMKBJGUYCM-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, ethyl ester
  • 3-Ethoxycarbonylcoumarin
  • Ethyl 3-coumarincarboxylate
  • Ethyl 2-oxo-2H-1-benzopyran-3-carboxylate
  • Ethyl 2H-2-oxo-1-benzopyran-3-carboxylate
  • 2-Oxo-2H-1-benzopyran-3-carboxylic acid ethyl ester
  • NSC 620
  • Ethyl 2H-1-benzopyran-2-oxo-3-carboxylate
  • 2-Oxo-2H-chromene-3-carboxylic acid ethyl ester
  • Ethyl 2-oxo-2H-chromene-3-carboxylate

Reactions

Work with 3-Carbethoxycoumarin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Benzofurancarboxylic acid ethyl ester3199-61-967 % similar 3-Acetylcoumarin3949-36-858 % similar Coumarin-3-carboxylic acid531-81-755 % similar 3-(Bromoacetyl)coumarin29310-88-154 % similar Diethyl phthalate84-66-254 % similar Ethyl 1-naphthalenecarboxylate3007-97-452 % similar Diethyl 2,3-quinolinedicarboxylate32413-08-452 % similar Ethyl o-chlorobenzoate7335-25-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Quinhydrone106-34-3 p-Phenylenediacrylic acid16323-43-6 8-Acetyl-7-hydroxy-4-methylcoumarin2555-29-5 4-Methylumbelliferyl acetate2747-05-9 5-(4-Methoxyphenyl)-2-furoic acid52938-99-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook