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

• ChemBase ID: 78177
• Molecular Formular: C5H5BrO3
• Molecular Mass: 192.9954
• Monoisotopic Mass: 191.94220602
• SMILES: o1c(=O)oc(c1C)CBr
• Canonical SMILES: BrCc1oc(=O)oc1C
• InChI: InChI=1S/C5H5BrO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
• InChIKey: GWFALVUXAGYMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-5-methyl-2H-1,3-dioxol-2-one
• IUPAC Traditional name: 4-(bromomethyl)-5-methyl-1,3-dioxol-2-one
• Synonyms: 4-(Bromomethyl)-5-methyl-2-oxo-1,3-dioxole; 4-(Bromomethyl)-5-methyl-1,3-dioxol-2-one

Database IDs

• CAS Number: 80715-22-6
• MDL Number: MFCD07787463
• PubChem SID: 162042990
• PubChem CID: 10774141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6259019
• LogD (pH = 7.4): 1.6259019
• Log P: 1.6259019
• Molar Refractivity: 35.6614 cm^3
• Polarizability: 13.510019 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold