4-(bromomethyl)-2-oxo-2H-chromen-6-yl acetate

• ChemBase ID: 91257
• Molecular Formular: C12H9BrO4
• Molecular Mass: 297.10146
• Monoisotopic Mass: 295.96842077
• SMILES: o1c2c(cc(cc2)OC(=O)C)c(cc1=O)CBr
• Canonical SMILES: BrCc1cc(=O)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C12H9BrO4/c1-7(14)16-9-2-3-11-10(5-9)8(6-13)4-12(15)17-11/h2-5H,6H2,1H3
• InChIKey: HLRGJDOSEZOZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-oxo-2H-chromen-6-yl acetate
• IUPAC Traditional name: 4-(bromomethyl)-2-oxochromen-6-yl acetate
• Synonyms: 6-Acetoxy-4-(bromomethyl)coumarin

Database IDs

• MDL Number: MFCD06797197
• PubChem SID: 162077961
• PubChem CID: 26967089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9493312
• LogD (pH = 7.4): 1.9493312
• Log P: 1.9493312
• Molar Refractivity: 64.7722 cm^3
• Polarizability: 24.810953 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR6851T

A fluorescence reagent used for labelling carboxylic acids