Basic information
- CAS
68104-63-2- Standard SMILES
N#Cc1ccc(N2CCNCC2)cc1- InChIKey
DJJNYEXRPRQXPD-UHFFFAOYSA-N- Molecular formula
- C11H13N3
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.11094742
Names & identifiers
- Preferred name
- 4-(Piperazin-1-yl)benzonitrile
- IUPAC
- 4-piperazin-1-ylbenzonitrile
- English name
- 4-Piperazinobenzonitrile
- Molecular formula
- C11H13N3
- Molecular weight
- 187.24
Names & synonyms
68104-63-24-(piperazin-1-yl)benzonitrile4-(1-Piperazinyl)benzonitrileDTXSID70987576RefChem:516636DTXCID601414735625-042-21-(4-Cyanophenyl)piperazine4-Piperazinobenzonitrile4-piperazin-1-ylbenzonitrile4-piperazinobenzenecarbonitrile1-(4-Cyanophenyl)-piperazine
Show more names
BUTTPARK 153\33-58TIMTEC-BB SBB0058104-piperazinylbenzonitrile1-(4-Cyanphenyl)piperazine4-(N-PIPERAZINYL)BENZONITRILE
4-piperazin-1-yl-benzonitrileMFCD013208904-(4-cyanophenyl)piperazine4-(piperazin-1-yl)-benzonitrileBP-105484-piperazinylbenzenecarbonitrileBenzonitrile, 4-(1-piperazinyl)-4-cyanophenylpiperazine
Database identifiers
- CAS
68104-63-2- PubChem CID
- 2733995
- DTXSID
DTXSID70987576- EC Number
- 625-042-2
- Nikkaji
- J1.147.128E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 39.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 83 · 83-86 °C
- Boiling point
- 381.6 · 381.6±27.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 8.81 · 8.81±0.10(Predicted)
- color
- White to Light yellow
- BRN
- 783828 · 783828
- CAS DataBase Reference
- 68104 · 68104-63-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
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 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- F
- 10-34
- wgk
- 2
- ridadr
- 3439
- hs_code
- 29339900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers95 total
上海康恩博医药科技有限公司17510465506 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
陕西缔都新材料有限公司
Related reactions
53 records
Compound notes
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