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Molecule
2-(Bromomethyl)-1,3-Dioxolane
CAS: 4360-63-8 · C4H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4360-63-8
- Molecular Formula
- C4H7BrO2
- Molecular Mass
- 167.00 g/mol
Identifiers
CAS Registry Number
4360-63-8
SMILES
BrCC1OCCO1
InChI Key
CKIIJIDEWWXQEA-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c5-3-4-6-1-2-7-4/h4H,1-3H2
Names and Synonyms
- 2-(Bromomethyl)-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 2-(bromomethyl)- Synonym
- Acetaldehyde, bromo-, cyclic ethylene acetal Synonym
- 2-(Bromomethyl)-1,3-dioxolane Synonym
- Bromoacetaldehyde ethylene acetal Synonym
- Bromoacetaldehyde ethylene ketal Synonym
- 2-Bromomethyldioxolane Synonym
- Bromoacetaldehyde ethylene glycol acetal Synonym
- 2-(2-Bromomethyl)-1,3-dioxolane Synonym
- (1,3-Dioxolan-2-yl)methyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.00 g/mol | CAS Common Chemistry |
| 167.00199999999995 g/mol | RDKit | |
| 167.002 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6172 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 165.962941564 g/mol | RDKit |
| Boiling Point | 79 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 167.00 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
