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Molecule
2-Phenylbenzothiazole
CAS: 883-93-2 · C13H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 883-93-2
- Molecular Formula
- C13H9NS
- Molecular Mass
- 211.29 g/mol
Identifiers
CAS Registry Number
883-93-2
SMILES
c1ccc(-c2nc3ccccc3s2)cc1
InChI Key
XBHOUXSGHYZCNH-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
Names and Synonyms
- 2-Phenylbenzothiazole Synonym
- Benzothiazole, 2-phenyl- Synonym
- 2-Phenylbenzothiazole Synonym
- NSC 1854 Synonym
- NSC 2034 Synonym
- 2-Phenylbenzo[d]thiazole Synonym
- 2-Phenyl-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.29 g/mol | CAS Common Chemistry |
| 211.289 g/mol | RDKit | |
| 211.282 g/mol | chempirical lib | |
| Boiling Point | 371 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC=2C=CC=CC12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=XBHOUXSGHYZCNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 2-Phenylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.963300000000001 | RDKit |
| 3.9633 | RDKit | |
| Molar Refractivity | 65.05600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.045570288 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
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MW = 211.29 g/mol. Edit any field — others recompute live.
