Basic information
- CAS
401822-72-8- Standard SMILES
CN(c1ccccc1C(=O)O)S(C)(=O)=O- InChIKey
OXAJWSLXTCIFFP-UHFFFAOYSA-N- Molecular formula
- C9H11NO4S
- Average molar mass
- 229.26 g/mol
- Monoisotopic mass
- 229.04087901
Names & identifiers
- Preferred name
- 2-(N-methylmethanesulfonamido)benzoic acid
- IUPAC
- 2-[methyl(methylsulfonyl)amino]benzoic acid
- English name
- 2-[Methyl(methylsulfonyl) amino] benzoic acid
- Molecular formula
- C9H11NO4S
- Molecular weight
- 229.25
Names & synonyms
2-(N-methylmethanesulfonamido)benzoic acidRefChem:461558847-693-3401822-72-82-[methyl(methylsulfonyl)amino]benzoic acid2-(N-Methylmethylsulfonamido)benzoic acidMFCD005902162-(N-Methylmethylsulfonamido)benzoicacidBenzoic acid, 2-[methyl(methylsulfonyl)amino]-2-(Methanesulfonyl-methyl-amino)-benzoic acidOprea1_144740Oprea1_749597
Show more names
2-(N-methylsulfonylamide)benzenemacetic acid2-[Methyl(methylsulfonyl) amino] benzoic acid
MLS000028249SCHEMBL222373CHEMBL1457130SCHEMBL30005605DTXSID30349616HMS2417I16ALBB-025995BBL002140
Database identifiers
- CAS
401822-72-8- PubChem CID
- 655752
- DTXSID
DTXSID30349616- ChEMBL
CHEMBL1457130- EC Number
- 847-693-3
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 395.2 · 395.2±44.0 °C(Predicted)
- Density
- 1.424 · 1.424±0.06 g/cm3(Predicted)
- pka
- 3.35 · 3.35±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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
- H319-H335-H315-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
ANHUI BYERSEN BIOTECH CO. LTD+8617355064950 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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