Back to Search
Molecule
1,1'-Binaphthyl
CAS: 604-53-5 · C20H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 604-53-5
- Molecular Formula
- C20H14
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
604-53-5
SMILES
c1ccc2c(-c3cccc4ccccc34)cccc2c1
InChI Key
ZDZHCHYQNPQSGG-UHFFFAOYSA-N
InChI
InChI=1S/C20H14/c1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H
Names and Synonyms
- 1,1'-Binaphthyl Synonym
- 1,1′-Binaphthalene Synonym
- 1,1′-Binaphthyl Synonym
- α,α′-Binaphthyl Synonym
- (±)Binaphthyl Synonym
- (±)-1,1′-Binaphthyl Synonym
- Racemic 1,1′-binaphthyl Synonym
- NSC 15230 Synonym
- NSC 662279 Synonym
- 1-Naphthalen-1-ylnaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.332 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.299 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1%27-Binaphthyl | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=C2C3=CC=CC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14/c1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDZHCHYQNPQSGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 1,1′-Binaphthyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.660000000000004 | RDKit |
| 5.66 | RDKit | |
| Molar Refractivity | 86.89000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 254.33 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14.
