ethyl 6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 812976
• Molecular Formular: C12H12Cl2O3
• Molecular Mass: 275.12788
• Monoisotopic Mass: 274.0163496
• SMILES: C1(COc2c(cc(cc2C1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COc2c(C1)cc(cc2Cl)Cl
• InChI: InChI=1S/C12H12Cl2O3/c1-2-16-12(15)8-3-7-4-9(13)5-10(14)11(7)17-6-8/h4-5,8H,2-3,6H2,1H3
• InChIKey: NOEOJNTUKMBWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dichloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: 6,8-DICHLORO-CHROMAN-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885271-53-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.389475
• LogD (pH = 7.4): 3.389475
• Log P: 3.389475
• Molar Refractivity: 65.645 cm^3
• Polarizability: 25.935377 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%