Basic information
- CAS
16172-96-6- Standard SMILES
FC(F)(F)c1cc(N2CCNCC2)cc(C(F)(F)F)c1- InChIKey
KBJABLNQZCSKGE-UHFFFAOYSA-N- Molecular formula
- C12H12F6N2
- Average molar mass
- 298.23 g/mol
- Monoisotopic mass
- 298.09046736
Names & identifiers
- Preferred name
- 1-(3,5-Bis(trifluoromethyl)phenyl)piperazine
- IUPAC
- 1-[3,5-bis(trifluoromethyl)phenyl]piperazine
- English name
- 1-(3,5-Bistrifluoromethylphenyl)-piperazine
- Molecular formula
- C12H12F6N2
- Molecular weight
- 298.23
Names & synonyms
16172-96-61-[3,5-bis(trifluoromethyl)phenyl]piperazine1-(3,5-bis(trifluoromethyl)phenyl)piperazineDTXSID20354370RefChem:224048DTXCID90305430639-296-71-(3,5-Bistrifluoromethylphenyl)-piperazine1-(3,5-bistrifluoromethylphenyl)piperazineMFCD01476131Piperazine, 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3,5-bis(trifluoromethyl)phenyl)-piperazine
Show more names
1-(3,5-Bistrifluoromethylphenyl)-pi1-[3,5-Bis(trifluoromethyl)phenyl]piperazine98%1-[3,5-Bis(trifluoromethyl)phenyl]piperazine 98%
1-(3,5-bis[trifluoromethyl]phenyl)-piperazineC12H12F6N21-(3,5-bis-trifluoromethyl-phenyl)-piperazinePiperazine,1-[3,5-bis(trifluoromethyl)phenyl]-SCHEMBL1914919CHEMBL2335162GS1719AKOS015912130
Database identifiers
- CAS
16172-96-6- PubChem CID
- 770558
- DTXSID
DTXSID20354370- ChEMBL
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 105 · 105-108 °C
- Boiling point
- 301.1 · 301.1±42.0 °C(Predicted)
- Density
- 1.326 · 1.326±0.06 g/cm3(Predicted)
- pka
- 8.79 · 8.79±0.10(Predicted)
- CAS DataBase Reference
- 16172 · 16172-96-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers26 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
安特希（苏州）生物科技有限公司19951207836 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海埃玛诺生物科技有限公司17302153218 18068872592 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海辰烛医药科技有限公司13162380607 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
Related reactions
2 records
Compound notes
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