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2-Methylnaphtho[1,2-D]Thiazole
CAS: 2682-45-3 | C12H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2682-45-3
Molecular Formula:
C12H9NS
Molecular Mass:
199.28 g/mol
Names and Synonyms:
2-Methylnaphtho[1,2-D]Thiazole
Naphtho[1,2-d]thiazole, 2-methyl-
2-Methylnaphtho[1,2-d]thiazole
2-Methyl-β-naphthothiazole
2-Methyl-β-naphthiazole
NSC 332548
2-Methyl-α-naphthothiazole
2-Methylnaphtho[1,2-d][1,3]thiazole
Identifiers:
SMILES:
Cc1nc2c(ccc3ccccc32)s1
InChI:
InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
Key Properties
Boiling Point
165-168 °C @ Press: 5.5 Torr
CAS Common Chemistry
Melting Point
95-97 °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 | 199.28 g/mol | CAS Common Chemistry |
| 199.278 g/mol | RDKit | |
| 199.045570288 g/mol | RDKit | |
| Boiling Point | 165-168 °C @ Press: 5.5 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC2=CC=C3C=CC=CC3=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUXMJRMYZCEVKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | 2-Methylnaphtho[1,2-d]thiazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.7579200000000013 | RDKit |
| Molar Refractivity | 61.86300000000003 | RDKit |
