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2-Aminobenzothiazole
CAS: 136-95-8 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136-95-8
Molecular Formula:
C7H6N2S
Molecular Mass:
150.21 g/mol
Names and Synonyms:
2-Aminobenzothiazole
2-Benzothiazolamine
Benzothiazole, 2-amino-
Benzothiazole, 1-amino-
Benzothiazoline, 2-imino-
2-Aminobenzothiazole
2(3H)-Benzothiazolimine
2-Benzothiazolylamine
2-Iminobenzothiazoline
1,3-Benzothiazol-2-ylamine
NSC 4670
Benzo[d]thiazol-2-amine
2-Aminobenzo[d]thiazole
ABT
SKA 1
1,3-Benzothiazol-2-amine
Cerium ionophore I
Identifiers:
SMILES:
N=c1[nH]c2ccccc2s1
InChI:
InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
Key Properties
Boiling Point
190-195 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
132 °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 | 150.21 g/mol | CAS Common Chemistry |
| 150.20599999999996 g/mol | RDKit | |
| 150.025169192 g/mol | RDKit | |
| Boiling Point | 190-195 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC=2C=CC=CC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UHGULLIUJBCTEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | 2-Aminobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.7088700000000001 | RDKit |
| Molar Refractivity | 42.03040000000001 | RDKit |
