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Molecule
4-(Bromomethyl)-5-Methyl-1,3-Dioxol-2-One
CAS: 80715-22-6 · C5H5BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80715-22-6
- Molecular Formula
- C5H5BrO3
- Molecular Mass
- 193.00 g/mol
Identifiers
CAS Registry Number
80715-22-6
SMILES
Cc1oc(=O)oc1CBr
InChI Key
GWFALVUXAGYMHR-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
Names and Synonyms
- 4-(Bromomethyl)-5-Methyl-1,3-Dioxol-2-One Synonym
- 1,3-Dioxol-2-one, 4-(bromomethyl)-5-methyl- Synonym
- 4-(Bromomethyl)-5-methyl-1,3-dioxol-2-one Synonym
- (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl bromide Synonym
- 5-(Bromomethyl)-4-methyl-2-oxo-1,3-dioxole Synonym
- 4-(Bromomethyl)-5-methyl-2-oxo-1,3-dioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.00 g/mol | CAS Common Chemistry |
| 192.99599999999998 g/mol | RDKit | |
| 192.996 g/mol | RDKit | |
| 194.004 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=C(O1)CBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWFALVUXAGYMHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Bromomethyl)-5-methyl-1,3-dioxol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.35 Ų | RDKit |
| LogP | 1.43612 | RDKit |
| 1.4361 | RDKit | |
| 1.36 | chempirical lib | |
| Molar Refractivity | 34.612 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 191.94220612 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 193.00 g/mol. Edit any field — others recompute live.
