Basic information
- CAS
26487-67-2- Standard SMILES
ClCC[NH+]1CCCCCC1.[Cl-]- InChIKey
ZQDSOUPBYJIPNM-UHFFFAOYSA-N- Molecular formula
- C8H17Cl2N
- Average molar mass
- 198.13 g/mol
- Monoisotopic mass
- 197.0738049
Overview
See also: N-(2-chloroethyl)perhydroazepine hydrochloride (preferred).
Names & identifiers
- Preferred name
- 1H-Azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride
- IUPAC
- 1-(2-chloroethyl)azepan-1-ium chloride
- English name
- 1-(2-Chloroethyl)azepane hydrochloride
- Molecular formula
- C8H17Cl2N
- Molecular weight
- 198.13
Names & synonyms
EINECS 247-733-4NSC 745131H-AZEPINE, HEXAHYDRO-1-(2-CHLOROETHYL)-, HYDROCHLORIDE1-(2-chloroethyl)azepan-1-ium;chloride(2-chloroethyl)azaperhydroepine, chloride1-(2-chloroethyl)azepan-1-ium chlorideAKOS015916381ST508267321H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride2-(HEXAMETHYLENEIMINO)ETHYL CHLORIDE HYDROCHLORIDEBazedoxifeno intBAZEDOXIFENE int1
Show more names
1-(2-Chloro ethyl) azepane HCl2-CHLOROETHYLHEXAMETHYLENE IMINE HCL2-ChloroethylhexamethyleneImineHcl99%1-(2-Chloroethyl)azepane hydrochlorideN-(2-Chloroethyl)azepane hydrochloride.2-Chloroethylhexamethylene Imine Hcl 99%azepin-1-yl)ethyl chloride hydrochloride
Database identifiers
- CAS
26487-67-2
Properties
Computed structural properties
- Topological polar surface area
- 4.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 77.3
Physicochemical properties
- Melting point
- 208 · 208-210°C
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Sensitive
- Hygroscopic
- BRN
- 3680388 · 3680388
- InChI
- InChI=1S/C8H16ClN.ClH/c9-5-8-10-6-3-1-2-4-7-10;/h1-8H2;1H
- InChIKey
- ZQDSOUPBYJIPNM-UHFFFAOYSA-N
- SMILES
- N1(CCCl)CCCCCC1.Cl
- CAS DataBase Reference
- 26487 · 26487-67-2(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302+H332-H315-H319-H302-H331-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- rtecs
- CM3185000
- ridadr
- 2811
- hs_code
- 29339900
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00612,
- risk_code
- 20/22-36/37-39-52-22-36/38-20
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 22-26-36/37/39-51-20/21
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H302+H332-H315-H319-H302-H331-H335
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses1-(2-Chloroethyl)azepane hydrochloride is a key intermediate of bazedoxifene and setastine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
山东川成医药有限公司06355032777 17606225562 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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