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Molecule
(-)-Binap
CAS: 76189-56-5 · C44H32P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76189-56-5
- Molecular Formula
- C44H32P2
- Molecular Mass
- 622.69 g/mol
Identifiers
CAS Registry Number
76189-56-5
SMILES
c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChI Key
MUALRAIOVNYAIW-UHFFFAOYSA-N
InChI
InChI=1S/C44H32P2/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H
Names and Synonyms
- (-)-Binap Common Name
- Phosphine, 1,1′-[(1S)-[1,1′-binaphthalene]-2,2′-diyl]bis[1,1-diphenyl- Synonym
- Phosphine, [1,1′-binaphthalene]-2,2′-diylbis[diphenyl-, (S)- Synonym
- Phosphine, (1S)-[1,1′-binaphthalene]-2,2′-diylbis[diphenyl- Synonym
- 1,1′-[(1S)-[1,1′-Binaphthalene]-2,2′-diyl]bis[1,1-diphenylphosphine] Synonym
- (-)-BINAP Synonym
- (S)-BINAP Synonym
- (S)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl Synonym
- (S)-(-)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl Synonym
- (S)-(-)-BINAP Synonym
- (1S)-[1,1′-Binaphthalene]-2,2′-diylbis[diphenylphosphine] Synonym
- (S)-(-)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthalene Synonym
- (S)-(-)-(1,1′-Binaphthalene-2,2′-diyl)bis(diphenylphosphine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.69 g/mol | CAS Common Chemistry |
| 622.6880000000002 g/mol | RDKit | |
| 622.688 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C=5C=6C=CC=CC6C=CC5P(C=7C=CC=CC7)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C44H32P2/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H | CAS Common Chemistry |
| InChI Key | InChIKey=MUALRAIOVNYAIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-241 °C | CAS Common Chemistry |
| Name | (-)-BINAP | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.176400000000001 | RDKit |
| 9.1764 | RDKit | |
| 8.42 | chempirical lib | |
| Molar Refractivity | 204.3019999999995 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 622.197924284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 622.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C44H32P2.
