chloromethyl propan-2-yl carbonate

• ChemBase ID: 101864
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: C(=O)(OCCl)OC(C)C
• Canonical SMILES: ClCOC(=O)OC(C)C
• InChI: InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3
• InChIKey: JHYNXXBAHWPABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl propan-2-yl carbonate
• IUPAC Traditional name: chloromethyl isopropyl carbonate
• Synonyms: Carbonic Acid Chloromethyl 1-Methylethyl Ester; [(Isopropyloxycarbonyl)oxy]methyl Chloride; CMIC; Chloromethyl isopropyl carbonate; 氯甲基碳酸异丙酯

Database IDs

• CAS Number: 35180-01-9
• MDL Number: MFCD07375443
• PubChem SID: 162089177
• PubChem CID: 14787051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9289794
• LogD (pH = 7.4): 1.9289794
• Log P: 1.9289794
• Molar Refractivity: 32.8432 cm^3
• Polarizability: 13.385061 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Liquid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95+%

REFERENCES

• Mackman, R., et al.: Bioorg. Med. Chem., 15, 5519 (2007)
• Baudy, R., et al.: J. Med. Chem., 52, 771 (2007)