4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one

• ChemBase ID: 70784
• Molecular Formular: C5H5ClO3
• Molecular Mass: 148.5444
• Monoisotopic Mass: 147.9927217
• SMILES: o1c(=O)oc(c1C)CCl
• Canonical SMILES: ClCc1oc(=O)oc1C
• InChI: InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
• InChIKey: QCLFSYYUWPUWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one
• IUPAC Traditional name: 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one
• Synonyms: 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one; (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl Chloride; 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole; 4-Chloromethyl-5-methyl-1,3-dioxol-2-one; 4-Chloromethyl-5-methyl-1,3-dioxol-2-one; 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole; 4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one; 4-Chloromethyl-5-methyl-1,3-dioxol-2-one; 4-氯甲基-5-甲基-1,3-二氧杂环戊烯-2-酮

Database IDs

• CAS Number: 80841-78-7
• MDL Number: MFCD07787494
• Beilstein Number: 4798926
• PubChem SID: 162036494
• PubChem CID: 9855518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4404067
• LogD (pH = 7.4): 1.4404067
• Log P: 1.4404067
• Molar Refractivity: 32.6779 cm^3
• Polarizability: 12.433123 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Boiling Point: >90°C/2mm
• Flash Point: 129 °C; 129°C(264°F); 264.2 °F
• Hydrophobicity(logP): 0.179

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.5% (HPLC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClO3

DETAILS

Sigma Aldrich - 671975

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - C369335

4-Chloromethyl-5-methyl-1,3-dioxol-2-one is an important reagent in the preparation of angiotensin II receptor antagonist such as Olmesratan Medoxomil (O550000). 4-Chloromethyl-5-methyl-1,3-dioxol-2-one is also used in the preparation of prodrugs of ampic

REFERENCES

• Ikeda, S. et al.: Chem. Pharmac. Bull., 32, 4316 (1984)
• Wu, T. Yaox. Xueb., 41, 537 (1984)