propan-2-yl 5-(chloromethyl)furan-2-carboxylate

• ChemBase ID: 124322
• Molecular Formular: C9H11ClO3
• Molecular Mass: 202.63484
• Monoisotopic Mass: 202.03967189
• SMILES: c1(C(=O)OC(C)C)oc(cc1)CCl
• Canonical SMILES: ClCc1ccc(o1)C(=O)OC(C)C
• InChI: InChI=1S/C9H11ClO3/c1-6(2)12-9(11)8-4-3-7(5-10)13-8/h3-4,6H,5H2,1-2H3
• InChIKey: RQMSNEFRYKWKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-(chloromethyl)furan-2-carboxylate
• IUPAC Traditional name: isopropyl 5-(chloromethyl)furan-2-carboxylate
• Synonyms: isopropyl 5-(chloromethyl)furan-2-carboxylate; 5-Chloromethyl-furan-2-carboxylic acid isopropyl ester

Database IDs

• CAS Number: 90416-47-0
• MDL Number: MFCD04621462
• PubChem SID: 162218675
• PubChem CID: 2393475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3175957
• LogD (pH = 7.4): 2.3175957
• Log P: 2.3175957
• Molar Refractivity: 49.386 cm^3
• Polarizability: 19.055265 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%