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Molecule
Phosphorous Trichloride, Reaction Products With 1,1′-Biphenyl And 2,4-Bis(1,1-Dimethylethyl)Phenol
CAS: 119345-01-6 · C26H32Cl3OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119345-01-6
- Molecular Formula
- C26H32Cl3OP
- Molecular Mass
- 497.87 g/mol
Identifiers
CAS Registry Number
119345-01-6
SMILES
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.ClP(Cl)Cl.c1ccc(-c2ccccc2)cc1
InChI Key
ZFUOUGCLKHYEIY-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O.C12H10.Cl3P/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h7-9,15H,1-6H3;1-10H;
Names and Synonyms
- Phosphorous Trichloride, Reaction Products With 1,1′-Biphenyl And 2,4-Bis(1,1-Dimethylethyl)Phenol Systematic Name
- Phosphorous trichloride, reaction products with 1,1′-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 497.87 g/mol | CAS Common Chemistry |
| 497.874 g/mol | RDKit | |
| 497.865 g/mol | chempirical lib | |
| Canonical SMILES | ClP(Cl)Cl.OC1=CC=C(C=C1C(C)(C)C)C(C)(C)C.C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O.C12H10.Cl3P/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h7-9,15H,1-6H3;1-10H; | CAS Common Chemistry |
| InChI Key | InChIKey=ZFUOUGCLKHYEIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorous trichloride, reaction products with 1,1′-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 10.270499999999991 | RDKit |
| 10.2705 | RDKit | |
| Molar Refractivity | 141.86379999999983 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 496.12563531399996 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 = 497.87 g/mol. Edit any field — others recompute live.
