ethyl 8-bromo-6-chloro-2H-chromene-3-carboxylate

• ChemBase ID: 812957
• Molecular Formular: C12H10BrClO3
• Molecular Mass: 317.563
• Monoisotopic Mass: 315.95018386
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OCC)Br)Cl
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)c(Br)cc(c2)Cl
• InChI: InChI=1S/C12H10BrClO3/c1-2-16-12(15)8-3-7-4-9(14)5-10(13)11(7)17-6-8/h3-5H,2,6H2,1H3
• InChIKey: OGYSUWAECFNCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromo-6-chloro-2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 8-bromo-6-chloro-2H-chromene-3-carboxylate
• Synonyms: 8-BROMO-6-CHLORO-2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885271-07-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.720604
• LogD (pH = 7.4): 3.720604
• Log P: 3.720604
• Molar Refractivity: 69.3389 cm^3
• Polarizability: 26.726398 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%