CAS 90649-97-1 2-Chloro-5-(ethanesulfonyl)benzoic acid (HCID 43140992)

Substructure search Find similar structures

Basic information

CAS: 90649-97-1
Standard SMILES: CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIKey: CJHDNODBCUENAN-UHFFFAOYSA-N
Molecular formula: C9H9ClO4S
Average molar mass: 248.68 g/mol

Names & identifiers

Preferred name: 2-Chloro-5-(ethanesulfonyl)benzoic acid
IUPAC: 2-chloro-5-ethylsulfonylbenzoic acid

Names & synonyms

2-chloro-5-(ethanesulfonyl)benzoic acid90649-97-1RefChem:469214980-042-22-chloro-5-ethylsulfonylbenzoic acid2-Chloro-5-ethanesulfonyl-benzoic acidSCHEMBL3917292CJHDNODBCUENAN-UHFFFAOYSA-NQDA649972-chloro-5-ethylsulfonyl-benzoic acidAKOS0093067122-chloro-5-(ethanesulfonyl)benzoicacid

Show more names

CS-02594612-Chloro-5-(ethane-2-sulfonyl)-benzoic acidEN300-73427Z381377958

Database identifiers

CAS: 90649-97-1
PubChem CID: 43140992
EC Number: 980-042-2

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 333

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.