CAS Registry Number: 71605-72-6

Name:

2,​1,​3-​Benzothiadiazole-​5-​carboxaldehyde
2,​1,​3-​Benzothiadiazole-​5-​acetaldehyde; 5-​Formyl-​2,​1,​3-​benzothiadiazole; Benzo[c]​[1,​2,​5]​thiadiazole-​5-​carboxaldehyde 

Deleted CAS Registry Numbers: 870766-​33-​9

Chemical Formula: C7H4N2OS
Exact Mass: 164.00
Molecular Weight: 164.18
m/z: 164.00 (100.0%), 165.01 (7.7%), 166.00 (4.6%), 165.00 (1.5%)
Elemental Analysis: C, 51.21; H, 2.46; N, 17.06; O, 9.74; S, 19.53

InChI: InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
InChIKey: GEFIFDVQYCPLHC-UHFFFAOYSA-N
Canonical SMILES : C1=CC2=NSN=C2C=C1C=O

Specification

98%

1. (1) Sekikawa, Isao; Bulletin of the Chemical Society of Japan 1959, V32, P551-2 CAPLUS
2. (2) Carroll, William A.; Journal of Medicinal Chemistry 2004, V47(12), P3163-3179 CAPLUS