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

• ChemBase ID: 812951
• Molecular Formular: C11H8Cl2O3
• Molecular Mass: 259.08542
• Monoisotopic Mass: 257.98504948
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)C1=Cc2c(OC1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C11H8Cl2O3/c1-15-11(14)7-2-6-3-8(12)4-9(13)10(6)16-5-7/h2-4H,5H2,1H3
• InChIKey: OSMKMBPMUWWQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118693-22-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.199088
• LogD (pH = 7.4): 3.199088
• Log P: 3.199088
• Molar Refractivity: 61.7723 cm^3
• Polarizability: 23.93164 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%