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

• ChemBase ID: 812956
• Molecular Formular: C11H8BrClO3
• Molecular Mass: 303.53642
• Monoisotopic Mass: 301.9345338
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OC)Br)Cl
• Canonical SMILES: COC(=O)C1=Cc2c(OC1)c(Br)cc(c2)Cl
• InChI: InChI=1S/C11H8BrClO3/c1-15-11(14)7-2-6-3-8(13)4-9(12)10(6)16-5-7/h2-4H,5H2,1H3
• InChIKey: NQICXKLEHLGYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885271-05-6

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.363796
• LogD (pH = 7.4): 3.363796
• Log P: 3.363796
• Molar Refractivity: 64.5903 cm^3
• Polarizability: 24.919727 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Product Information

• Purity: 98%