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

• ChemBase ID: 281855
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c1(C(=O)OC)cc2c(c(c1)Br)OCC=C2
• Canonical SMILES: COC(=O)c1cc2C=CCOc2c(c1)Br
• InChI: InChI=1S/C11H9BrO3/c1-14-11(13)8-5-7-3-2-4-15-10(7)9(12)6-8/h2-3,5-6H,4H2,1H3
• InChIKey: RVYXYVXUQCTFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-bromo-2H-chromene-6-carboxylate
• IUPAC Traditional name: methyl 8-bromo-2H-chromene-6-carboxylate
• Synonyms: methyl 8-bromo-2H-chromene-6-carboxylate

Database IDs

• MDL Number: MFCD15209733
• PubChem SID: 180667386
• PubChem CID: 47003513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9489472
• LogD (pH = 7.4): 2.9489472
• Log P: 2.9489472
• Molar Refractivity: 61.0425 cm^3
• Polarizability: 22.925865 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.637

Product Information

• Purity: 95%