1-chloroethyl propan-2-yl carbonate

• ChemBase ID: 285356
• Molecular Formular: C6H11ClO3
• Molecular Mass: 166.60274
• Monoisotopic Mass: 166.03967189
• SMILES: C(=O)(OC(Cl)C)OC(C)C
• Canonical SMILES: CC(OC(=O)OC(Cl)C)C
• InChI: InChI=1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3
• InChIKey: XPTPAIJDVFQPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroethyl propan-2-yl carbonate
• IUPAC Traditional name: 1-chloroethyl isopropyl carbonate
• Synonyms: 1-Chloroethyl isopropyl carbonate; (1-chloroethyl) propan-2-yl carbonate

Database IDs

• CAS Number: 98298-66-9
• MDL Number: MFCD04038100
• PubChem SID: 180670887
• PubChem CID: 11789585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1585124
• LogD (pH = 7.4): 2.1585124
• Log P: 2.1585124
• Molar Refractivity: 37.6855 cm^3
• Polarizability: 15.195858 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%; 95+%