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

• ChemBase ID: 812975
• Molecular Formular: C11H10Cl2O3
• Molecular Mass: 261.1013
• Monoisotopic Mass: 260.00069954
• SMILES: C1(COc2c(cc(cc2C1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1COc2c(C1)cc(cc2Cl)Cl
• InChI: InChI=1S/C11H10Cl2O3/c1-15-11(14)7-2-6-3-8(12)4-9(13)10(6)16-5-7/h3-4,7H,2,5H2,1H3
• InChIKey: GEEZWTHQPWMOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885271-50-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0326672
• LogD (pH = 7.4): 3.0326672
• Log P: 3.0326672
• Molar Refractivity: 60.8964 cm^3
• Polarizability: 24.112267 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%