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Molecule
2-(Bromomethyl)-2-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]-4-Methyl-1,3-Dioxolane
CAS: 873012-43-2 · C17H15BrCl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873012-43-2
- Molecular Formula
- C17H15BrCl2O3
- Molecular Mass
- 418.11 g/mol
Identifiers
CAS Registry Number
873012-43-2
SMILES
CC1COC(CBr)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
InChI Key
KVGBJNABHMRXGN-UHFFFAOYSA-N
InChI
InChI=1S/C17H15BrCl2O3/c1-11-9-21-17(10-18,23-11)15-7-6-14(8-16(15)20)22-13-4-2-12(19)3-5-13/h2-8,11H,9-10H2,1H3
Names and Synonyms
- 2-(Bromomethyl)-2-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]-4-Methyl-1,3-Dioxolane Systematic Name
- 1,3-Dioxolane, 2-(bromomethyl)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl- Synonym
- 2-(Bromomethyl)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.11 g/mol | CAS Common Chemistry |
| 418.11400000000015 g/mol | RDKit | |
| 418.114 g/mol | RDKit | |
| 418.108 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C3(OCC(O3)C)CBr)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H15BrCl2O3/c1-11-9-21-17(10-18,23-11)15-7-6-14(8-16(15)20)22-13-4-2-12(19)3-5-13/h2-8,11H,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVGBJNABHMRXGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 5.7687000000000035 | RDKit |
| 5.7687 | RDKit | |
| Molar Refractivity | 94.94900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 415.95816179999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 418.11 g/mol. Edit any field — others recompute live.
