4-Ethylsulfonylbenzoic acid

HCID 179367

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Basic information

CAS: 21571-66-4
Standard SMILES: CCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: IOMGTNZQTBFAHK-UHFFFAOYSA-N
Molecular formula: C9H10O4S
Average molar mass: 214.24 g/mol
Monoisotopic mass: 214.0299798

Names & identifiers

Preferred name: 4-Ethylsulfonylbenzoic acid
IUPAC: 4-ethylsulfonylbenzoic acid
English name: 4-(ethylsulfonyl)benzoic acid
Molecular formula: C9H10O4S
Molecular weight: 214.24

Names & synonyms

4-(ethanesulfonyl)benzoic acid21571-66-44-ethylsulfonylbenzoic AcidDTXSID20175921RefChem:522896DTXCID1098412817-858-44-(ethylsulfonyl)benzoic acidMFCD099319704-(ethanesulfonyl)benzoicacidSCHEMBL1403608IOMGTNZQTBFAHK-UHFFFAOYSA-N

Show more names

Benzoic acid, 4-(ethylsulfonyl)-

WAA57166AKOS000175393AT22898BS-13954DB-205245CS-0252220EN300-59447Z228037846

Database identifiers

CAS: 21571-66-4
PubChem CID: 179367
DTXSID: DTXSID20175921
EC Number: 817-858-4
Nikkaji: J416.786D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 293

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362