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

• ChemBase ID: 293439
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: O=C(C1=Cc2c(OC1)ccc(Br)c2)OC
• Canonical SMILES: COC(=O)C1=Cc2c(OC1)ccc(c2)Br
• InChI: InChI=1S/C11H9BrO3/c1-14-11(13)8-4-7-5-9(12)2-3-10(7)15-6-8/h2-5H,6H2,1H3
• InChIKey: CEULXKZILRCRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 177496-79-6
• MDL Number: MFCD04114604
• PubChem SID: 180678970
• PubChem CID: 15272849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7597513
• LogD (pH = 7.4): 2.7597513
• Log P: 2.7597513
• Molar Refractivity: 59.7855 cm^3
• Polarizability: 22.944353 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%