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

• ChemBase ID: 235438
• Molecular Formular: C9H11ClO3
• Molecular Mass: 202.63484
• Monoisotopic Mass: 202.03967189
• SMILES: c1(oc(c(c1)CCl)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(o1)CC)CCl
• InChI: InChI=1S/C9H11ClO3/c1-3-7-6(5-10)4-8(13-7)9(11)12-2/h4H,3,5H2,1-2H3
• InChIKey: TVXDLFDXEMTHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054825
• PubChem SID: 164291348
• PubChem CID: 12171693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.346295
• LogD (pH = 7.4): 2.346295
• Log P: 2.346295
• Molar Refractivity: 50.0148 cm^3
• Polarizability: 18.982754 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%