3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
Basic information
- CAS
312532-21-1- Standard SMILES
CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC(C)O1- InChIKey
SHIDBEVAWHWDFA-UHFFFAOYSA-N- Molecular formula
- C13H17NO5S
- Average molar mass
- 299.34 g/mol
- Monoisotopic mass
- 299.08274382
Names & identifiers
- Preferred name
- 3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
- IUPAC
- 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
- English name
- 3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid
- Molecular formula
- C13H17NO5S
- Molecular weight
- 299.34
Names & synonyms
312532-21-13-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid3-(2,6-Dimethyl-morpholine-4-sulfonyl)-benzoic acid3-((2,6-Dimethylmorpholino)sulfonyl)benzoic acidMFCD011974603-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid3-[(2,6-dimethylmorpholino)sulfonyl]benzoic acidbenzoic acid, 3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-TimTec1_000971Oprea1_044413Oprea1_397655SCHEMBL3896759
Show more names
SHIDBEVAWHWDFA-UHFFFAOYSA-NHMS1536M03ALBB-025957SBB002568STK664076AKOS000114656AKOS016347486NCGC00174927-01
Database identifiers
- CAS
312532-21-1- PubChem CID
- 2910258
- EC Number
- 172-259-9
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Boiling point
- 495.5 · 495.5±55.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- pka
- 3.81 · 3.81±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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