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2-(Bromomethyl)-2-(2,4-Dichlorophenyl)-4-Propyl-1,3-Dioxolane
CAS: 60207-89-8 | C13H15BrCl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60207-89-8
Molecular Formula:
C13H15BrCl2O2
Molecular Mass:
354.07 g/mol
Names and Synonyms:
2-(Bromomethyl)-2-(2,4-Dichlorophenyl)-4-Propyl-1,3-Dioxolane
1,3-Dioxolane, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-
2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane
2-Bromomethyl-2-(2,4-dichlorophenyl)-4-propyldioxolane
Identifiers:
SMILES:
CCCC1COC(CBr)(c2ccc(Cl)cc2Cl)O1
InChI:
InChI=1S/C13H15BrCl2O2/c1-2-3-10-7-17-13(8-14,18-10)11-5-4-9(15)6-12(11)16/h4-6,10H,2-3,7-8H2,1H3
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 | 354.07 g/mol | CAS Common Chemistry |
| 354.071 g/mol | RDKit | |
| 351.96324718 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)CCC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C13H15BrCl2O2/c1-2-3-10-7-17-13(8-14,18-10)11-5-4-9(15)6-12(11)16/h4-6,10H,2-3,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJVTZAKVRVBCMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.756600000000003 | RDKit |
| Molar Refractivity | 77.66700000000003 | RDKit |
