methyl 4-chloro-1-benzofuran-2-carboxylate

• ChemBase ID: 113012
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1(cc2c(o1)cccc2Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1oc2c(c1)c(Cl)ccc2
• InChI: InChI=1S/C10H7ClO3/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h2-5H,1H3
• InChIKey: IHJONRKLDGBAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-1-benzofuran-2-carboxylate
• Synonyms: methyl 4-chloro-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 162106896
• PubChem CID: 71300248

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: 21.029787 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C

Product Information

• Purity: >95%