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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 Weight:
150.20599999999996 g/mol
Names and Synonyms:
2-Aminobenzothiazole
Cerium ionophore I
1,3-Benzothiazol-2-amine
SKA 1
ABT
2-Aminobenzo[d]thiazole
Benzo[d]thiazol-2-amine
NSC 4670
1,3-Benzothiazol-2-ylamine
2-Iminobenzothiazoline
2-Benzothiazolylamine
2(3H)-Benzothiazolimine
2-Aminobenzothiazole
Benzothiazoline, 2-imino-
Benzothiazole, 1-amino-
Benzothiazole, 2-amino-
2-Benzothiazolamine
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.21 g/mol | Legacy Database |
| cas-boiling-point | 190-195 °C @ Press: 0.05 Torr | Legacy Database | |
| cas-canonical-smile | N1=C(SC=2C=CC=CC12)N | Legacy Database | |
| cas-inchi | InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=UHGULLIUJBCTEF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 132 °C | Legacy Database | |
| cas-name | 2-Aminobenzothiazole | Legacy Database | |
| LogP | 1.7088700000000001 | RDKit | |
| Molecular | Molecular Weight | 150.20599999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.025169192 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 39.64 Ų | RDKit |
| Molar | Molar Refractivity | 42.03040000000001 | RDKit |
