2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
Basic information
- CAS
109029-95-0- Standard SMILES
O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl- InChIKey
RYCLZKQOCUAPMF-UHFFFAOYSA-N- Molecular formula
- C12H14ClNO4S
- Average molar mass
- 303.76 g/mol
- Monoisotopic mass
- 303.0332068
Names & identifiers
- Preferred name
- 2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
- IUPAC
- 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid
- English name
- 2-Chloro-5-(piperidine-1-sulfonyl)-benzoic acid
- Molecular formula
- C12H14ClNO4S
- Molecular weight
- 303.76
Names & synonyms
2-Chloro-5-(piperidine-1-sulfonyl)benzoic acidRefChem:469240899-554-1109029-95-02-Chloro-5-(piperidine-1-sulfonyl)-benzoic acid2-Chloro-5-(piperidin-1-ylsulfonyl)benzoic acid2-chloro-5-piperidin-1-ylsulfonylbenzoic acidMFCD006257352-chloro-5-(piperidylsulfonyl)benzoic acidCambridge id 5321779Oprea1_032902Oprea1_479607
Show more names
2-chloro-5-(1-piperidinylsulfonyl)benzoateBenzoic acid, 2-chloro-5-(1-piperidinylsulfonyl)-
MLS001209433SCHEMBL1708867CHEMBL1889920DTXSID50354282HMS2848B07JEA02995SBB016577AKOS000114740
Database identifiers
- CAS
109029-95-0- PubChem CID
- 767893
- DTXSID
DTXSID50354282- ChEMBL
CHEMBL1889920- EC Number
- 899-554-1
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 428
Experimental & physicochemical properties
Solubility>45.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 203 °C · 203 °C(Solv: ethanol (64-17-5))
- Boiling point
- 487.9 · 487.9±55.0 °C(Predicted)
- Density
- 1.451 · 1.451±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.52 · 2.52±0.25(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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