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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
Names and Synonyms:
2-Phenylbenzothiazole
Benzothiazole, 2-phenyl-
2-Phenylbenzothiazole
NSC 1854
NSC 2034
2-Phenylbenzo[d]thiazole
2-Phenyl-1,3-benzothiazole
Identifiers:
SMILES:
c1ccc(-c2nc3ccccc3s2)cc1
InChI:
InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
Key Properties
Boiling Point
371 °C
CAS Common Chemistry
Melting Point
115 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.29 g/mol | CAS Common Chemistry |
| 211.289 g/mol | RDKit | |
| 211.045570288 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.05600000000003 | RDKit |
