methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate

• ChemBase ID: 266135
• Molecular Formular: C8H9ClO3
• Molecular Mass: 188.60826
• Monoisotopic Mass: 188.02402183
• SMILES: c1(oc(c(c1)CCl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(o1)C)CCl
• InChI: InChI=1S/C8H9ClO3/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3H,4H2,1-2H3
• InChIKey: XSQLZOXWRIQRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
• Synonyms: methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate

Database IDs

• MDL Number: MFCD01875643
• PubChem SID: 164322045
• PubChem CID: 914782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8237728
• LogD (pH = 7.4): 1.8237728
• Log P: 1.8237728
• Molar Refractivity: 45.4908 cm^3
• Polarizability: 17.164696 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%