ethyl 6,8-dichloro-2H-chromene-3-carboxylate

• ChemBase ID: 812952
• Molecular Formular: C12H10Cl2O3
• Molecular Mass: 273.112
• Monoisotopic Mass: 272.00069954
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C12H10Cl2O3/c1-2-16-12(15)8-3-7-4-9(13)5-10(14)11(7)17-6-8/h3-5H,2,6H2,1H3
• InChIKey: JMSVJTTYAKYOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dichloro-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dichloro-2H-chromene-3-carboxylate
• Synonyms: 6,8-DICHLORO-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885270-99-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.555896
• LogD (pH = 7.4): 3.555896
• Log P: 3.555896
• Molar Refractivity: 66.5209 cm^3
• Polarizability: 25.756107 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%