1-chloroethyl propyl carbonate

• ChemBase ID: 249143
• Molecular Formular: C6H11ClO3
• Molecular Mass: 166.60274
• Monoisotopic Mass: 166.03967189
• SMILES: C(=O)(OC(Cl)C)OCCC
• Canonical SMILES: CCCOC(=O)OC(Cl)C
• InChI: InChI=1S/C6H11ClO3/c1-3-4-9-6(8)10-5(2)7/h5H,3-4H2,1-2H3
• InChIKey: WSMINTWDWKPQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroethyl propyl carbonate
• IUPAC Traditional name: 1-chloroethyl propyl carbonate
• Synonyms: 1-chloroethyl propyl carbonate

Database IDs

• MDL Number: MFCD20624698
• PubChem SID: 164305053
• PubChem CID: 13506638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2644596
• LogD (pH = 7.4): 2.2644596
• Log P: 2.2644596
• Molar Refractivity: 37.7907 cm^3
• Polarizability: 15.195858 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%