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2-(3-Bromophenyl)-1,3-Dioxolane
CAS: 17789-14-9 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17789-14-9
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
2-(3-Bromophenyl)-1,3-Dioxolane
1,3-Dioxolane, 2-(3-bromophenyl)-
1,3-Dioxolane, 2-(m-bromophenyl)-
2-(3-Bromophenyl)-1,3-dioxolane
m-Bromobenzaldehyde ethylene acetal
2-(3-Bromophenyl)dioxolane
3-Bromobenzaldehyde ethylene acetal
3-(1,3-Dioxolan-2-yl)phenyl bromide
Identifiers:
SMILES:
Brc1cccc(C2OCCO2)c1
InChI:
InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5H2
Key Properties
Boiling Point
132.5 °C
CAS Common Chemistry
Density
1.51 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 | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999995 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5137 g/cm3 @ Temp: 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 |
| Molar Refractivity | 48.78700000000002 | RDKit |
