Basic information
- CAS
231953-40-5- Standard SMILES
FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1- InChIKey
PKKLERQDFWUWNM-UHFFFAOYSA-N- Molecular formula
- C11H13ClF3N3
- Average molar mass
- 279.69 g/mol
- Monoisotopic mass
- 279.0750096
Names & identifiers
- Preferred name
- 1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane
- IUPAC
- 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
- English name
- 1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane
- Molecular formula
- C11H13ClF3N3
- Molecular weight
- 279.69
Names & synonyms
231953-40-51-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepaneDTXSID00352814RefChem:1054147DTXCID703038781-[3-Chloro-5-(Trifluoromethyl)-2-Pyridyl]-1,4-DiazepaneC11H13ClF3N3MFCD002388561H-1,4-Diazepine, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hexahydro-1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]-1,4-diazepane1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
Show more names
TOSLAB 803433BUTTPARK 33\06-201-(3-Chloro-5-trifluoromethyl-2-pyridyl)homopiperazine1-3-Chloro-5-(trifluoromethyl)pyridin-2-ylü-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazine97%
1-[3-Chloro-5-(trifluoromethyl)-pyridin-2-yl]-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]homopiperazineorb3030224SCHEMBL2009112CHEMBL5641809SCHEMBL302234091-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazineFr14171
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 128 °C · 128°C
- Boiling point
- 128 °C · 128°C
- Density
- 1.306 · 1.306±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- liquid
- pka
- 10.02 · 10.02±0.20(Predicted)
- color
- Yellow/ pale brown
- Sensitive
- Air Sensitive
- InChI
- 1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
- InChIKey
- PKKLERQDFWUWNM-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
- CAS DataBase Reference
- 231953 · 231953-40-5(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 (20%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2940000080
- risk_code
- 36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
Chemistry & industry
Suppliers14 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
郑州研德生物科技有限公司
Related reactions
4 records
Compound notes
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