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Molecule
Carbonic Dichloride, Polymer With 4,4′-(1-Methylethylidene)Bis[2,6-Dibromophenol], Bis(2,4,6-Tribromophenyl) Ester
CAS: 71342-77-3 · C22H15Br7Cl2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71342-77-3
- Molecular Formula
- C22H15Br7Cl2O4
- Molecular Mass
- 973.59 g/mol
Identifiers
CAS Registry Number
71342-77-3
SMILES
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.O=C(Cl)Cl.Oc1c(Br)cc(Br)cc1Br
InChI Key
YRHXIRYYWKOJIY-UHFFFAOYSA-N
InChI
InChI=1S/C15H12Br4O2.C6H3Br3O.CCl2O/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;7-3-1-4(8)6(10)5(9)2-3;2-1(3)4/h3-6,20-21H,1-2H3;1-2,10H;
Names and Synonyms
- Carbonic Dichloride, Polymer With 4,4′-(1-Methylethylidene)Bis[2,6-Dibromophenol], Bis(2,4,6-Tribromophenyl) Ester Synonym
- Carbonic dichloride, polymer with 4,4′-(1-methylethylidene)bis[2,6-dibromophenol], bis(2,4,6-tribromophenyl) ester Synonym
- Phenol, 4,4′-(1-methylethylidene)bis[2,6-dibromo-, polymer with carbonic dichloride, bis(2,4,6-tribromophenyl) ester Synonym
- Phosgene-tetrabromobisphenol A polymer bis(2,4,6-tribromophenyl) ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 973.59 g/mol | CAS Common Chemistry |
| 973.5919999999999 g/mol | RDKit | |
| 973.592 g/mol | RDKit | |
| 973.586 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)Cl.BrC=1C=C(Br)C(O)=C(Br)C1.BrC=1C=C(C=C(Br)C1O)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12Br4O2.C6H3Br3O.CCl2O/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;7-3-1-4(8)6(10)5(9)2-3;2-1(3)4/h3-6,20-21H,1-2H3;1-2,10H; | CAS Common Chemistry |
| InChI Key | InChIKey=YRHXIRYYWKOJIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonic dichloride, polymer with 4,4′-(1-methylethylidene)bis[2,6-dibromophenol], bis(2,4,6-tribromophenyl) ester | CAS Common Chemistry |
| Heavy Atom Count | 35 | 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 | 11.737399999999992 | RDKit |
| 11.7374 | RDKit | |
| Molar Refractivity | 167.45039999999986 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 965.4630990200001 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 |
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200 ppm
180
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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 = 973.59 g/mol. Edit any field — others recompute live.
