methyl 5-(chloromethyl)-3-methylfuran-2-carboxylate

• ChemBase ID: 255677
• Molecular Formular: C8H9ClO3
• Molecular Mass: 188.60826
• Monoisotopic Mass: 188.02402183
• SMILES: c1(c(cc(o1)CCl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(cc1C)CCl
• InChI: InChI=1S/C8H9ClO3/c1-5-3-6(4-9)12-7(5)8(10)11-2/h3H,4H2,1-2H3
• InChIKey: ZWGFYPNKQGNYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chloromethyl)-3-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-(chloromethyl)-3-methylfuran-2-carboxylate
• Synonyms: methyl 5-(chloromethyl)-3-methyl-2-furoate

Database IDs

• MDL Number: MFCD09971644
• PubChem SID: 164311587
• PubChem CID: 12364389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.057634
• LogD (pH = 7.4): 2.057634
• Log P: 2.057634
• Molar Refractivity: 45.2598 cm^3
• Polarizability: 17.164219 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.348

Product Information

• Purity: 95%