methyl 6-bromo-1-benzofuran-2-carboxylate

• ChemBase ID: 65985
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: c1(oc2c(c1)ccc(c2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)cc(cc2)Br
• InChI: InChI=1S/C10H7BrO3/c1-13-10(12)9-4-6-2-3-7(11)5-8(6)14-9/h2-5H,1H3
• InChIKey: SWFWGZFCUROKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1-benzofuran-2-carboxylate
• Synonyms: Methyl 6-bromo-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD22126097
• PubChem SID: 162031724
• PubChem CID: 59015856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8246
• LogD (pH = 7.4): 2.8246
• Log P: 2.8246
• Molar Refractivity: 54.4247 cm^3
• Polarizability: 21.954706 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%