ethyl 6-chloro-2H-chromene-3-carboxylate

• ChemBase ID: 816016
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c1(ccc2OCC(=Cc2c1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C12H11ClO3/c1-2-15-12(14)9-5-8-6-10(13)3-4-11(8)16-7-9/h3-6H,2,7H2,1H3
• InChIKey: GROZIKGJLUCJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2H-chromene-3-carboxylate
• Synonyms: 6-CHLORO-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 66670-54-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9518514
• LogD (pH = 7.4): 2.9518514
• Log P: 2.9518514
• Molar Refractivity: 61.7161 cm^3
• Polarizability: 23.807747 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%