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2-(Bromomethyl)-1,3-Dioxolane
CAS: 4360-63-8 | C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4360-63-8
Molecular Formula:
C4H7BrO2
Molecular Mass:
167.00 g/mol
Names and Synonyms:
2-(Bromomethyl)-1,3-Dioxolane
1,3-Dioxolane, 2-(bromomethyl)-
Acetaldehyde, bromo-, cyclic ethylene acetal
2-(Bromomethyl)-1,3-dioxolane
Bromoacetaldehyde ethylene acetal
Bromoacetaldehyde ethylene ketal
2-Bromomethyldioxolane
Bromoacetaldehyde ethylene glycol acetal
2-(2-Bromomethyl)-1,3-dioxolane
(1,3-Dioxolan-2-yl)methyl bromide
Identifiers:
SMILES:
BrCC1OCCO1
InChI:
InChI=1S/C4H7BrO2/c5-3-4-6-1-2-7-4/h4H,1-3H2
Key Properties
Boiling Point
79 °C @ Press: 22 Torr
CAS Common Chemistry
Density
1.62 g/cm³
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 | 167.00 g/mol | CAS Common Chemistry |
| 167.00199999999995 g/mol | RDKit | |
| 165.962941564 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6172 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 79 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC1OCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c5-3-4-6-1-2-7-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CKIIJIDEWWXQEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.7542 | RDKit |
| Molar Refractivity | 29.48599999999999 | RDKit |
