methyl 5-(2-chloroacetyl)furan-3-carboxylate

• ChemBase ID: 270555
• Molecular Formular: C8H7ClO4
• Molecular Mass: 202.59178
• Monoisotopic Mass: 202.00328638
• SMILES: c1(cc(oc1)C(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)c1occ(c1)C(=O)OC
• InChI: InChI=1S/C8H7ClO4/c1-12-8(11)5-2-7(13-4-5)6(10)3-9/h2,4H,3H2,1H3
• InChIKey: PEFRMHKBZRPHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-chloroacetyl)furan-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-chloroacetyl)furan-3-carboxylate
• Synonyms: methyl 5-(2-chloroacetyl)furan-3-carboxylate

Database IDs

• MDL Number: MFCD17480423
• PubChem SID: 164326465
• PubChem CID: 50989140

CALCULATED PROPERTIES

• Acid pKa: 13.38195
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1319607
• LogD (pH = 7.4): 1.1319603
• Log P: 1.1319607
• Molar Refractivity: 45.6302 cm^3
• Polarizability: 17.391056 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%