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Molecule
Carbonic Dichloride, Polymer With 4,4′-(1-Methylethylidene)Bis[2,6-Dibromophenol] And Phenol
CAS: 94334-64-2 · C22H18Br4Cl2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94334-64-2
- Molecular Formula
- C22H18Br4Cl2O4
- Molecular Mass
- 736.90 g/mol
Identifiers
CAS Registry Number
94334-64-2
SMILES
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.O=C(Cl)Cl.Oc1ccccc1
InChI Key
LJNDPOUIYDAJNC-UHFFFAOYSA-N
InChI
InChI=1S/C15H12Br4O2.C6H6O.CCl2O/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;7-6-4-2-1-3-5-6;2-1(3)4/h3-6,20-21H,1-2H3;1-5,7H;
Names and Synonyms
- Carbonic Dichloride, Polymer With 4,4′-(1-Methylethylidene)Bis[2,6-Dibromophenol] And Phenol Systematic Name
- Carbonic dichloride, polymer with 4,4′-(1-methylethylidene)bis[2,6-dibromophenol] and phenol Synonym
- Phenol, 4,4′-(1-methylethylidene)bis[2,6-dibromo-, polymer with carbonic dichloride and phenol Synonym
- Phenol, polymer with carbonic dichloride and 4,4′-(1-methylethylidene)bis[2,6-dibromophenol] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 736.90 g/mol | CAS Common Chemistry |
| 736.904 g/mol | RDKit | |
| 736.898 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)Cl.BrC=1C=C(C=C(Br)C1O)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C.OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12Br4O2.C6H6O.CCl2O/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;7-6-4-2-1-3-5-6;2-1(3)4/h3-6,20-21H,1-2H3;1-5,7H; | CAS Common Chemistry |
| InChI Key | InChIKey=LJNDPOUIYDAJNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonic dichloride, polymer with 4,4′-(1-methylethylidene)bis[2,6-dibromophenol] and phenol | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 9.44989999999999 | RDKit |
| 9.4499 | RDKit | |
| Molar Refractivity | 144.35039999999987 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 731.7315628160001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 736.90 g/mol. Edit any field — others recompute live.
