4-[(benzyloxy)methyl]-1,3-dioxolan-2-one

• ChemBase ID: 91825
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(COC1=O)COCc1ccccc1
• Canonical SMILES: O=C1OCC(O1)COCc1ccccc1
• InChI: InChI=1S/C11H12O4/c12-11-14-8-10(15-11)7-13-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: PLTALYMSSXETDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzyloxy)methyl]-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-[(benzyloxy)methyl]-1,3-dioxolan-2-one
• Synonyms: 1-Benzylglycerol-2,3-carbonate; 4-[(Benzyloxy)methyl]-2-oxo-1,3-dioxolane; 4-[(Benzyloxy)methyl]-1,3-dioxolan-2-one; 4-[(Phenylmethoxy)methyl]-1,3-dioxolan-2-one; DL-3-O-Benzylglycerol-1,2-carbonate; 1-Benzylglycerol-2,3-carbonate

Database IDs

• CAS Number: 949-97-3
• MDL Number: MFCD00269930
• PubChem SID: 162078523
• PubChem CID: 4166832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1075792
• LogD (pH = 7.4): 2.1075792
• Log P: 2.1075792
• Molar Refractivity: 52.3937 cm^3
• Polarizability: 20.984423 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorofom; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil
• Boiling Point: 165°C/0.8mm; 165°C / 0.8 mm

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - B278000

A potential antiparasitic agent.