CAS 299181-75-2 3-(Morpholine-4-sulfonyl)benzoic acid (HCID 257476)

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Basic information

CAS: 299181-75-2
Standard SMILES: O=C(O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LYGWBPDKDLWHHB-UHFFFAOYSA-N
Molecular formula: C11H13NO5S
Average molar mass: 271.29 g/mol
Monoisotopic mass: 271.05144352

Names & identifiers

Preferred name: 3-(Morpholine-4-sulfonyl)benzoic acid
IUPAC: 3-morpholin-4-ylsulfonylbenzoic acid
English name: 3-(Morpholine-4-sulfonyl)-benzoic acid
Molecular formula: C11H13NO5S
Molecular weight: 271.29

Names & synonyms

299181-75-23-(Morpholine-4-sulfonyl)benzoic acidDTXSID80292784RefChem:275737DTXCID50243925874-065-63-(Morpholinosulfonyl)benzoic acid3-(morpholinosulfonyl)benzenecarboxylic acid3-(Morpholine-4-sulfonyl)-benzoic acid3-morpholin-4-ylsulfonylbenzoic acid3-(morpholin-4-ylsulfonyl)benzoic acidMFCD00622729

Show more names

BUTTPARK 148\07-56

Benzoic acid, 3-(4-morpholinylsulfonyl)-3-(4-morpholinylsulfonyl)benzoic acidNSC85519NCIOpen2_005063Oprea1_553719Oprea1_854691SCHEMBL34841MLS000058857

Database identifiers

CAS: 299181-75-2
PubChem CID: 257476
DTXSID: DTXSID80292784
ChEMBL: CHEMBL1602680
EC Number: 874-065-6

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 92.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 396

Physicochemical properties

Melting point: 195 ° · 195°
Boiling point: 503 · 503.0±60.0 °C(Predicted)
Density: 1.44 · 1.440±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.81 · 3.81±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT

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.