Back to Search
Molecule
2-(2′-Hydroxyphenyl)Benzothiazole
CAS: 3411-95-8 · C13H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3411-95-8
- Molecular Formula
- C13H9NOS
- Molecular Mass
- 227.29 g/mol
Identifiers
CAS Registry Number
3411-95-8
SMILES
Oc1ccccc1-c1nc2ccccc2s1
InChI Key
MVVGSPCXHRFDDR-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
Names and Synonyms
- 2-(2′-Hydroxyphenyl)Benzothiazole Synonym
- Phenol, o-2-benzothiazolyl- Synonym
- Phenol, 2-(2-benzothiazolyl)- Synonym
- 2-(2-Benzothiazolyl)phenol Synonym
- 2-(o-Hydroxyphenyl)benzothiazole Synonym
- 2-(2-Hydroxyphenyl)benzothiazole Synonym
- 2-(2′-Hydroxyphenyl)benzothiazole Synonym
- HBT Synonym
- NSC 5051 Synonym
- NSC 58548 Synonym
- 2-(Benzo[d]thiazol-2-yl)phenol Synonym
- 2-(2′-Hydroxyphenyl)-2-benzothiazole Synonym
- 2-(2-Hydroxyphenyl)-1,3-benzothiazole Synonym
- 2-(1,3-Benzothiazol-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.29 g/mol | CAS Common Chemistry |
| 227.288 g/mol | RDKit | |
| 227.281 g/mol | chempirical lib | |
| Boiling Point | 175-193 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C2=NC=3C=CC=CC3S2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H | CAS Common Chemistry |
| InChI Key | InChIKey=MVVGSPCXHRFDDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 2-(2′-Hydroxyphenyl)benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| LogP | 3.6689000000000016 | RDKit |
| 3.6689 | RDKit | |
| Molar Refractivity | 66.72080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.040484908 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 = 227.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NOS.
