N,N-bis(2-chloroethyl)-p-toluenesulphonamide
Basic information
- CAS
42137-88-2- Standard SMILES
Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1- InChIKey
PTVBBIMKLOMGSY-UHFFFAOYSA-N- Molecular formula
- C11H15Cl2NO2S
- Average molar mass
- 296.2 g/mol
- Monoisotopic mass
- 295.0200553
Names & identifiers
- Preferred name
- N,N-bis(2-chloroethyl)-p-toluenesulphonamide
- IUPAC
- N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide
- English name
- N,N-Bis(2-chloroethyl)-p-toluenesulfonamide
- Molecular formula
- C11H15Cl2NO2S
- Molecular weight
- 296.21
Names & synonyms
N,N-Bis(2-chloroethyl)-p-toluenesulphonamideEINECS 255-677-7DTXSID20194970NSC 49364RefChem:822129DTXCID60117461255-677-742137-88-2N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamideN,N-Bis(2-chloroethyl)-p-toluenesulfonamideMFCD00018944N,N-bis(2-chloroethyl)-4-methylbenzene-1-sulfonamide
Show more names
DK780LABOTEST-BB LT00455209N,N-Bis(2-chloroethyl)Tolbutamide Impurity 13N-BIS(2-CHLOROETHYL)-P-TOLUENESULFONAMIDEN,N-Bis(-chloroethyl)-p-toluenesulfonamideN,N-BIS(B-CHLOROETHYL)-P-TOLUENESULFONAMIDE
NSC-49364Benzenesulfonamide, N,N-bis(2-chloroethyl)-4-methyl-N,N-Bis(2-chloroethyl)-p-toluenesulfonamide, Technical Grade 90%N,N-Bis(.beta.-chloroethyl)-p-toluenesulfonamideN,N-Bis(2-chloroethyl)-p-toluenesulfonamide, Technical Grade 90per centBenzenesulfonamide, N,N-bis(2-chloroethyl)-4-methyl-; p-Toluenesulfonamide, N,N-bis(2-chloroethyl)- (6CI,7CI); N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide; N,N-Bis(2-chloroethyl)-4-methylbenzensulfonamide; N,N-Bis(2-chloroethyl)-p-toluenesulfonamide; NSC 49364NSC49364QX3W3PH4DC
Database identifiers
- CAS
42137-88-2- PubChem CID
- 96039
- DTXSID
DTXSID20194970- UNII
- QX3W3PH4DC
- EC Number
- 255-677-7
- Nikkaji
- J267.314B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 302
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 43 · 43-50 °C
- Boiling point
- 409.1 · 409.1±55.0 °C(Predicted)
- Density
- 1.2228 · 1.2228 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform
- form
- powder to crystal
- pka
- -8.48 · -8.48±0.70(Predicted)
- color
- White to Light yellow
- BRN
- 2134258 · 2134258
- InChIKey
- PTVBBIMKLOMGSY-UHFFFAOYSA-N
- CAS DataBase Reference
- 42137 · 42137-88-2(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.
Danger
H301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (84.4%)
Safety data
- hs_code
- 29350090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesN,N-Bis(2-chloroethyl)-p-toluenesulfonaMide can be used as an intermediate used in the process for preparation of Cetirizine (C281100).
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
30 records
Compound notes
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