methyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate

• ChemBase ID: 113008
• Molecular Formular: C10H7BrO4
• Molecular Mass: 271.06418
• Monoisotopic Mass: 269.9527707
• SMILES: c1(c(c2c(o1)ccc(c2)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1oc2c(c1O)cc(cc2)Br
• InChI: InChI=1S/C10H7BrO4/c1-14-10(13)9-8(12)6-4-5(11)2-3-7(6)15-9/h2-4,12H,1H3
• InChIKey: CVTPKEQCPDXWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
• Synonyms: methyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD21605752
• PubChem SID: 162098429
• PubChem CID: 66545187

CALCULATED PROPERTIES

• Acid pKa: 7.318386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.164804
• LogD (pH = 7.4): 2.851826
• Log P: 3.1710346
• Molar Refractivity: 56.4056 cm^3
• Polarizability: 22.64366 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C

Product Information

• Purity: >97%