4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
Basic information
- CAS
22230-37-1- Standard SMILES
O=C(O)c1ccc(N2CCCCS2(=O)=O)cc1- InChIKey
OVJPSCBTLLBKAU-UHFFFAOYSA-N- Molecular formula
- C11H13NO4S
- Average molar mass
- 255.29 g/mol
- Monoisotopic mass
- 255.05652907
Names & identifiers
- Preferred name
- 4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
- IUPAC
- 4-(1,1-dioxothiazinan-2-yl)benzoic acid
- English name
- 4-(1,1-Dioxo-1-lambda-6,2-thiazinan-2-yl)benzoic acid
- Molecular formula
- C11H13NO4S
- Molecular weight
- 255.29
Names & synonyms
22230-37-14-(1,1-DIOXO-1-LAMBDA-6,2-THIAZINAN-2-YL)BENZOIC ACIDRefChem:510097108-995-44-(1,1-dioxido-1,2-thiazinan-2-yl)benzoic acid4-(1,1-Dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-benzoic acid4-(1,1-dioxothiazinan-2-yl)benzoic acidMFCD00828764MLS000716481OTAVA-BB BB7020430916SMR0002779984-(1,1-dioxo-2-thiazinanyl)benzoic acid
Show more names
ST5271042BAS 032205644-(1,1-dioxo-1,2-thiazinan-2-yl)benzoic acid
4-(1,1-diketothiazinan-2-yl)benzoic acid4-(1,1-DIOXO-1??,2-THIAZINAN-2-YL)BENZOIC ACID4-(1,1-dioxo-1,2-thiazaperhydroin-2-yl)benzoic acidOprea1_328531cid_845149SCHEMBL5362725CHEMBL1300229BDBM57843
Database identifiers
- CAS
22230-37-1- PubChem CID
- 845149
- ChEMBL
CHEMBL1300229- EC Number
- 108-995-4
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- storage temp.
- Store at room temperature
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
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]
P264, P270, P301+P317, P330, 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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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