ethyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 52425
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: o1c(=O)c(cc2ccccc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2ccccc2oc1=O
• 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
• InChIKey: XKHPEMKBJGUYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 2-oxochromene-3-carboxylate
• Synonyms: 3-Ethoxycarbonylcoumarin; Ethyl coumarin-3-carboxylate 98%; ETHYL 3-COUMARINCARBOXYLATE; Ethyl 3-coumarincarboxylate; Coumarin-3-carboxylic acid ethyl ester; Ethyl coumarin-3-carboxylate; 香豆素-3-羧酸乙酯

Database IDs

• CAS Number: 1846-76-0
• MDL Number: MFCD00016964
• Beilstein Number: 200147
• PubChem SID: 162057188; 24864346
• PubChem CID: 15800

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.106638
• LogD (pH = 7.4): 2.106638
• Log P: 2.106638
• Molar Refractivity: 57.1406 cm^3
• Polarizability: 22.009893 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 91-93°C; 92-94 °C(lit.); 92-94°C; 92-95°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DJ2501000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C12H10O4

DETAILS

MP Biomedicals - 05201267

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 390801

Packaging
5 g in glass bottle