Basic information
- CAS
89292-70-6- Standard SMILES
N#Cc1ccc(CN2CCNCC2)cc1- InChIKey
RPOOHOJBILYQET-UHFFFAOYSA-N- Molecular formula
- C12H15N3
- Average molar mass
- 201.27 g/mol
- Monoisotopic mass
- 201.12659748
Names & identifiers
- Preferred name
- 4-[(Piperazin-1-yl)methyl]benzonitrile
- IUPAC
- 4-(piperazin-1-ylmethyl)benzonitrile
- English name
- 1-(4-Cyanobenzyl)piperazine
- Molecular formula
- C12H15N3
- Molecular weight
- 201.27
Names & synonyms
4-[(piperazin-1-yl)methyl]benzonitrile4-((piperazin-1-yl)methyl)benzonitrileRefChem:509887857-057-71-(4-Cyanobenzyl)piperazine89292-70-64-(piperazin-1-ylmethyl)benzonitrile1-(4-cyano-benzyl)-piperazineMFCD049725844-cyanobenzylpiperazine1-(4-cyanobenzyl)-piperazine1-(4-Cyanobenzyl )piperazine
Show more names
1-(4-Cyanobenzyl)piperazine ,97%Benzonitrile, 4-(1-piperazinylmethyl)-4-[(Piperazin-1-yl)methyl]benzonitrile97%4-[(Piperazin-1-yl)methyl]benzonitrile 97%
SCHEMBL1001038SCHEMBL8690339DTXSID40366197RPOOHOJBILYQET-UHFFFAOYSA-NHMS1780C104-(1-piperazinylmethyl)benzonitrilePDA29270alpha-(1-piperazinyl)-p-tolunitrile
Database identifiers
- CAS
89292-70-6- PubChem CID
- 2060892
- DTXSID
DTXSID40366197- EC Number
- 857-057-7
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 39.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 348.9 · 348.9±32.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- form
- solid
- pka
- 9.08 · 9.08±0.10(Predicted)
- InChI
- 1S/C12H15N3/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2
- InChIKey
- RPOOHOJBILYQET-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(CN2CCNCC2)cc1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P337+P313-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-36-22
- Safety Statements
- 26 · 26-36/37/39
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- ridadr
- 3276
- hs_code
- 2933599590
- risk_code
- 20/21/22-36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P280-P337+P313-P305+P351+P338
Chemistry & industry
Suppliers19 total
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
盖米科技（青岛）有限公司19524370118 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
上海雷祺生物科技有限公司18621609968 · [email protected]
Related reactions
8 records
Compound notes
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