Basic information
- CAS
95454-00-5- Standard SMILES
CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl- InChIKey
PJAZEADZNVJRAL-UHFFFAOYSA-N- Molecular formula
- C11H13Cl2NO4S
- Average molar mass
- 326.2 g/mol
- Monoisotopic mass
- 324.9942345
Names & identifiers
- Preferred name
- 2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
- IUPAC
- 2,4-dichloro-5-(diethylsulfamoyl)benzoic acid
- English name
- 2,4-Dichloro-5-[(diethylamino)sulfonyl]benzoic acid
- Molecular formula
- C11H13Cl2NO4S
- Molecular weight
- 326.2
Names & synonyms
2,4-dichloro-5-(diethylsulfamoyl)benzoic acid95454-00-5RefChem:443283898-955-92,4-dichloro-5-[(diethylamino)sulfonyl]benzoic acidMFCD007609072,4-Dichloro-5-(N,N-diethylsulfamoyl)benzoic acid5-[(diethylamino)sulfonyl]-2,4-dichlorobenzoic acidMLS000530463Cambridge id 5316696Oprea1_634625SCHEMBL4716499
Show more names
Benzoic acid, 2,4-dichloro-5-[(diethylamino)sulfonyl]-2,4-dichloro-5-[N,N-diethylaminosulfonyl] benzoic acid
CHEMBL1489065HMS2363N12VDA45400SBB021443STK298470AKOS000306358SMR000135441CS-0240571
Database identifiers
- CAS
95454-00-5- PubChem CID
- 767908
- ChEMBL
CHEMBL1489065- EC Number
- 898-955-9
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Melting point
- 119 · 119-121 °C(Solv: benzene (71-43-2))
- Boiling point
- 471.8 · 471.8±55.0 °C(Predicted)
- Density
- 1.453 · 1.453±0.06 g/cm3(Predicted)
- pka
- 2.16 · 2.16±0.25(Predicted)
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%)
Chemistry & industry
Suppliers2 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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