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Molecule
2-(3-Bromophenyl)-1,3-Dioxolane
CAS: 17789-14-9 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17789-14-9
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
17789-14-9
SMILES
Brc1cccc(C2OCCO2)c1
InChI Key
VYPYKCPWNPPBBX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5H2
Names and Synonyms
- 2-(3-Bromophenyl)-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 2-(3-bromophenyl)- Synonym
- 1,3-Dioxolane, 2-(m-bromophenyl)- Synonym
- 2-(3-Bromophenyl)-1,3-dioxolane Synonym
- m-Bromobenzaldehyde ethylene acetal Synonym
- 2-(3-Bromophenyl)dioxolane Synonym
- 3-Bromobenzaldehyde ethylene acetal Synonym
- 3-(1,3-Dioxolan-2-yl)phenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999995 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5137 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 132.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1)C2OCCO2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYPYKCPWNPPBBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Bromophenyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4945000000000004 | RDKit |
| 2.4945 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 48.78700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
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 = 229.07 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
