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4-(Bromomethyl)-5-Methyl-1,3-Dioxol-2-One
CAS: 80715-22-6 | C5H5BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80715-22-6
Molecular Formula:
C5H5BrO3
Molecular Mass:
193.00 g/mol
Names and Synonyms:
4-(Bromomethyl)-5-Methyl-1,3-Dioxol-2-One
1,3-Dioxol-2-one, 4-(bromomethyl)-5-methyl-
4-(Bromomethyl)-5-methyl-1,3-dioxol-2-one
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl bromide
5-(Bromomethyl)-4-methyl-2-oxo-1,3-dioxole
4-(Bromomethyl)-5-methyl-2-oxo-1,3-dioxole
Identifiers:
SMILES:
Cc1oc(=O)oc1CBr
InChI:
InChI=1S/C5H5BrO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
Key Properties
Boiling Point
115-120 °C @ Press: 5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.00 g/mol | CAS Common Chemistry |
| 192.99599999999998 g/mol | RDKit | |
| 191.94220612 g/mol | RDKit | |
| Boiling Point | 115-120 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 34.612 | RDKit |
