methyl 6-chloro-1-benzofuran-2-carboxylate

• ChemBase ID: 113030
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(oc2c(c1)ccc(c2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C10H7ClO3/c1-13-10(12)9-4-6-2-3-7(11)5-8(6)14-9/h2-5H,1H3
• InChIKey: BBKNMQLOVMQZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106825
• PubChem CID: 71300234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.659892
• LogD (pH = 7.4): 2.659892
• Log P: 2.659892
• Molar Refractivity: 51.6067 cm^3
• Polarizability: 21.020765 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C

Product Information

• Purity: >97%