3-Methylbenzylpiperazine
Basic information
- CAS
5321-48-2- Standard SMILES
Cc1cccc(CN2CCNCC2)c1- InChIKey
VTEOTZPEMDQENX-UHFFFAOYSA-N- Molecular formula
- C12H18N2
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.14699858
Names & identifiers
- Preferred name
- 3-Methylbenzylpiperazine
- IUPAC
- 1-[(3-methylphenyl)methyl]piperazine
- English name
- 1-(3-Methylbenzyl)piperazine
- Molecular formula
- C12H18N2
- Molecular weight
- 190.28
Names & synonyms
1-(3-Methylbenzyl)piperazinePiperazine, 1-(m-methylbenzyl)-3-MethylbenzylpiperazineLX9B7MME2XNSC-306813-ME-BZPDTXSID40201291N-(M-METHYLBENZYL)PIPERAZINERefChem:94840DTXCID401237825321-48-21-[(3-methylphenyl)methyl]piperazine
Show more names
NSC 30681AKOS B004005CHEMBRDG-BB 4103044ART-CHEM-BB B004005TIMTEC-BB SBB003651Meclizine Impurity 61-(m-methylbenzyl)-piperazin
1-(3-Methyl-benzyl)-piperazineMFCD01321003Piperazine, 1-[(3-methylphenyl)methyl]-Piperazine, 1-((3-methylphenyl)methyl)-1-(m-Methylbenzyl)piperazine[(3-methylphenyl)methyl]piperazine1-m-Methylbenzylpiperazine1-(3-methylbenzyl)-piperazine
Database identifiers
- CAS
5321-48-2- PubChem CID
- 79213
- DTXSID
DTXSID40201291- UNII
- LX9B7MME2X
- EC Number
- 226-184-4
- Nikkaji
- J50.633H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Melting point
- 110 ℃ · 110℃
- Boiling point
- 256 · 256-257 °C(lit.)
- Density
- 1.001 g/mL · 1.001 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5400(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- solubility
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2)(1:2): 0.33 mg/ml
- form
- Oil
- pka
- 9.18 · 9.18±0.10(Predicted)
- color
- Colourless to Pale Yellow
- InChI
- 1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
- InChIKey
- VTEOTZPEMDQENX-UHFFFAOYSA-N
- SMILES
- Cc1cccc(CN2CCNCC2)c1
- CAS DataBase Reference
- 5321 · 5321-48-2(CAS DataBase Reference)
- FDA UNII
- 9 B7MME2X · LX9B7MME2X
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 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- TM1400000
- hs_code
- 29335990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses1-(3-METHYLBENZYL)PIPERAZINE is used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
5 records
Compound notes
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