Basic information
- Standard SMILES
c1ccc(CC2CCNCC2)cc1- InChIKey
ABGXADJDTPFFSZ-UHFFFAOYSA-N- Molecular formula
- C12H17N
- Average molar mass
- 175.27 g/mol
- Monoisotopic mass
- 175.13609954
Names & identifiers
- Preferred name
- 4-Benzylpiperidine
- IUPAC
- 4-benzylpiperidine
- English name
- 4-Benzylpiperidine
- Molecular formula
- C12H17N
- Molecular weight
- 175.27
Names & synonyms
4-Benzylpiperidine31252-42-3Piperidine, 4-(phenylmethyl)-4-(Phenylmethyl)piperidinePiperidine, 4-benzyl-EINECS 250-535-0NSC 30346BRN 0132339JDF1T4667SNSC-30346DTXSID30676035-20-06-00439 (Beilstein Handbook Reference)
Show more names
AKOS BBS-000036174-benzyl-piperidin4-Benzylpiperidine99%LABOTEST-BB LTBB0007524-Benzylpiperidine,98%4-Benzylpiperidine >
RefChem:518552DTXCID6038322250-535-0InChI=1/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H4-Benzyl-piperidineMFCD00006006Phenyl(4-piperidyl)methane4-benzylpiperdine
Database identifiers
- CAS
31252-42-3- PubChem CID
- 31738
- DTXSID
DTXSID3067603- ChEMBL
CHEMBL144129- UNII
- JDF1T4667S
- EC Number
- 250-535-0
- Nikkaji
- J29.203F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 6 · 6-7 °C (lit.)
- Boiling point
- 279 °C · 279 °C (lit.)
- Density
- 0.997 g/mL · 0.997 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.537(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Viscous Liquid
- pka
- 10.58 · 10.58±0.10(Predicted)
- color
- Clear colorless to yellow
- BRN
- 132339 · 132339
- InChI
- InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2
- InChIKey
- ABGXADJDTPFFSZ-UHFFFAOYSA-N
- SMILES
- N1CCC(CC2=CC=CC=C2)CC1
- CAS DataBase Reference
- 31252 · 31252-42-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 T4667S · JDF1T4667S
- EPA Substance Registry System
- 4 · Piperidine, 4-(phenylmethyl)- (31252-42-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 280 g-P305+P351+P338 · P280g-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 4728000 · TM4728000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-Benzylpiperidine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TM4728000
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPiperidine, 4-(phenylmethyl)-: ACTIVE
Applications
Uses4-Benzylpiperidine was studied as acid corrosion inhibitor for iron. It was also used to study potential utility of dopamine-welective releaser as a treatment for cocaine dependence. In an assay of cocaine discrimination, 4-Benzylpiperidine had the most rapid onset and shortest duration of action.
General Description4-Benzylpiperidine is dopamine-selective releaser. It is a potential candidate for treatments for cocaine dependence.
Preparation methods
Preparation4-Benzylpiperidine can be prepared by reacting 4-cyanopyridine with toluene. Catalytic hydrogenation of the pyridine ring then completes the synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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Related reactions
356 records
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