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1,3-Dioxolane-4-Methanol, 2-(Bromomethyl)-2-(2,4-Dichlorophenyl)-, 4-Benzoate, (2R,4R)-Rel-
CAS: 61397-56-6 | C18H15BrCl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61397-56-6
Molecular Formula:
C18H15BrCl2O4
Molecular Mass:
446.12 g/mol
Names and Synonyms:
1,3-Dioxolane-4-Methanol, 2-(Bromomethyl)-2-(2,4-Dichlorophenyl)-, 4-Benzoate, (2R,4R)-Rel-
1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, 4-benzoate, (2R,4R)-rel-
1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, benzoate, cis-
1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, benzoate, (2R,4R)-rel-
cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
(2R,4R)-rel-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanol benzoate
Identifiers:
SMILES:
O=C(OC[C@H]1CO[C@](CBr)(c2ccc(Cl)cc2Cl)O1)c1ccccc1
InChI:
InChI=1/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18-/s2
Key Properties
Melting Point
116-117 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 446.12 g/mol | CAS Common Chemistry |
| 446.1240000000001 g/mol | RDKit | |
| 443.95307642 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC1)(C2=CC=C(Cl)C=C2Cl)CBr)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXUPOIXSQGXRGF-SHTGXJIWNA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, 4-benzoate, (2R,4R)-rel- | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 4.813500000000003 | RDKit |
| Molar Refractivity | 99.4835 | RDKit |
