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

• ChemBase ID: 812960
• Molecular Formular: C13H13BrO4
• Molecular Mass: 313.14392
• Monoisotopic Mass: 311.9997209
• SMILES: c1(cc(c2OCC(=Cc2c1)C(=O)OCC)OC)Br
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)c(OC)cc(c2)Br
• InChI: InChI=1S/C13H13BrO4/c1-3-17-13(15)9-4-8-5-10(14)6-11(16-2)12(8)18-7-9/h4-6H,3,7H2,1-2H3
• InChIKey: NXBULIFHGIFKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885271-21-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.958888
• LogD (pH = 7.4): 2.958888
• Log P: 2.958888
• Molar Refractivity: 70.9973 cm^3
• Polarizability: 27.32023 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%