1-(1,3-Benzothiazol-2-yl)propan-2-one

HCID 320294CAS 36874-53-0

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)Cc1nc2ccccc2s1
InChIKey: QFILRFCCYHXDNW-UHFFFAOYSA-N
Molecular formula: C10H9NOS
Average molar mass: 191.25 g/mol
Monoisotopic mass: 191.04048491

Names & identifiers

Preferred name: 1-(1,3-Benzothiazol-2-yl)propan-2-one
IUPAC: 1-(1,3-benzothiazol-2-yl)propan-2-one
English name: 2-Propanone,1-(2-benzothiazolyl)-(9CI)
Molecular formula: C10H9NOS
Molecular weight: 191.25

Names & synonyms

1-(1,3-benzothiazol-2-yl)propan-2-one36874-53-0DTXSID10313193RefChem:222305DTXCID502643172-acetonylbenzothiazole2-Propanone,1-(2-benzothiazolyl)-(9CI)NSC267240SCHEMBL1398257QFILRFCCYHXDNW-UHFFFAOYSA-N1-benzothiazol-2-yl-propan-2-oneLBA87453

Show more names

2-Propanone,1-(2-benzothiazolyl)-

1-(1,3-benzothiazol-2-yl)acetone1-(1,3-benzo-thiazol-2-yl)acetone2-Propanone, 1-(2-benzothiazolyl)-AKOS009264206NSC-267240DB-338700EN300-95425G49516

Database identifiers

CAS: 36874-53-0
PubChem CID: 320294
DTXSID: DTXSID10313193
EC Number: 160-251-8
Nikkaji: J452.261C

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 207

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.