N,N-bis(2-chloroethyl)-p-toluenesulphonamide

HCID 96039CAS 42137-88-2
Substructure searchFind similar structures

Basic information

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-toluenesulfonamideMFCD00018944C11H15Cl2NO2S
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
N,N-bis(2-chloroethyl)-4-methylbenzene-1-sulfonamideNSC-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 49364NSC49364

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

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

Safety & regulation

GHS classification

GHS Classification · 6 items

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]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；Reported as not meeting GHS hazard criteria per 1 of 45 reports by companies.；There are 3 notifications provided by 44 of 45 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (84.4%)；Skin Irrit. 2 (13.3%)；Eye Irrit. 2 (13.3%)

Safety data

hs_code
29350090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
24/25

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

Related reactions

30 records
New reaction record

Linked notes

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