2-(Morpholine-4-sulfonyl)benzonitrile
Basic information
- CAS
612045-76-8- Standard SMILES
N#Cc1ccccc1S(=O)(=O)N1CCOCC1- InChIKey
MOCWSYCHYDMWDR-UHFFFAOYSA-N- Molecular formula
- C11H12N2O3S
- Average molar mass
- 252.29 g/mol
- Monoisotopic mass
- 252.05686342
Names & identifiers
- Preferred name
- 2-(Morpholine-4-sulfonyl)benzonitrile
- IUPAC
- 2-morpholin-4-ylsulfonylbenzonitrile
- English name
- 2-(Morpholin-4-ylsulfonyl)benzonitrile
- Molecular formula
- C11H12N2O3S
- Molecular weight
- 252.29
Names & synonyms
612045-76-82-(morpholine-4-sulfonyl)benzonitrileRefChem:461486850-069-32-(morpholin-4-ylsulfonyl)benzonitrile2-(Morpholinosulfonyl)benzonitrile2-morpholin-4-ylsulfonylbenzonitrile2-(morpholin-4-ylsulfonyl)benzenecarbonitrileOprea1_5266552-morpholinosulfonylbenzonitrileSCHEMBL28685916HMS1590O02
Show more names
Benzonitrile, 2-(4-morpholinylsulfonyl)-
SBB055376STL229122AKOS001282457NCGC00181890-01TS-00803CS-0242145ST45178702EN300-24525
Database identifiers
- CAS
612045-76-8- PubChem CID
- 698000
- EC Number
- 850-069-3
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 400
Physicochemical properties
- Boiling point
- 459.4 · 459.4±55.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- -8.28 · -8.28±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H302-H335-H319-H312-H315
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
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, P317, 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
- H332-H302-H335-H319-H312-H315
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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