methyl 5-(1-chloroethyl)-3-methylfuran-2-carboxylate

• ChemBase ID: 240371
• Molecular Formular: C9H11ClO3
• Molecular Mass: 202.63484
• Monoisotopic Mass: 202.03967189
• SMILES: c1(oc(cc1C)C(Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(cc1C)C(Cl)C
• InChI: InChI=1S/C9H11ClO3/c1-5-4-7(6(2)10)13-8(5)9(11)12-3/h4,6H,1-3H3
• InChIKey: LSDNHZRRFUVZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1-chloroethyl)-3-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-(1-chloroethyl)-3-methylfuran-2-carboxylate
• Synonyms: methyl 5-(1-chloroethyl)-3-methylfuran-2-carboxylate

Database IDs

• MDL Number: MFCD22392126
• PubChem SID: 164296281
• PubChem CID: 71756536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.474209
• LogD (pH = 7.4): 2.474209
• Log P: 2.474209
• Molar Refractivity: 49.6786 cm^3
• Polarizability: 18.983427 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%