Basic information
- CAS
51304-58-6- Standard SMILES
Cl.N#CC1(c2ccccc2)CCNCC1- InChIKey
CQPHZBOPSZGTJM-UHFFFAOYSA-N- Molecular formula
- C12H15ClN2
- Average molar mass
- 222.71 g/mol
- Monoisotopic mass
- 222.09237616
Names & identifiers
- Preferred name
- 4-Phenylpiperidine-4-carbonitrile hydrochloride
- IUPAC
- 4-phenylpiperidine-4-carbonitrile;hydrochloride
- English name
- 4-Cyano-4-phenylpiperidine hydrochloride
- Molecular formula
- C12H15ClN2
- Molecular weight
- 222.72
Names & synonyms
4-Phenylpiperidine-4-carbonitrile hydrochloride4-Phenylpiperidine-4-carbonitrile HClNSC 63943EINECS 257-124-5DTXSID60199303DMCVVFIWYIKAEJ-UHFFFAOYSA-RefChem:526443DTXCID50121794257-124-5InChI=1/C12H14N2/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5,14H,6-9H24-Cyano-4-phenylpiperidine hydrochloride51304-58-6
Show more names
TIMTEC-BB SBB003334LABOTEST-BB LT002332284-Phenyl 4-Cyano Piperidine4-PHENYL-4-PIPERIDINECARBONITRILE HCL4-CYANO-4-PHENYLPIPERIDINE HYDROCHLORIDE 99%4-Cyano-4-phenylpiperidine hydrochloride,99%4-PHENYL-4-PIPERIDINECARBONITRILE HYDROCHLORIDE
MFCD000127754-Cyano-4-phenylpiperidine HCl4-phenylpiperidine-4-carbonitrile;hydrochloride4-Piperidinecarbonitrile, 4-phenyl-, hydrochloride (1:1)NSC-639434-Piperidinecarbonitrile, 4-phenyl-, monohydrochloride4-phenylpiperidine-4-carbonitrile, chlorideNSC63943
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Melting point
- 210 · 210-214 °C
- storage temp.
- Store at room temperature, keep dry and cool
- form
- Crystalline Powder
- color
- White to off-white
- InChI
- InChI=1S/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H
- InChIKey
- CQPHZBOPSZGTJM-UHFFFAOYSA-N
- SMILES
- C(C1(C2C=CC=CC=2)CCNCC1)#N.Cl
- CAS DataBase Reference
- 51304 · 51304-58-6(CAS DataBase Reference)
- FDA UNII
- 4 Y6EK6T5Q · G4Y6EK6T5Q
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3439
- hs_code
- 29335990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Applications
UsesReactant for synthesis of:CCR5 antagonists derived at the N-terminal of the piperidine ringSubstituted piperidines as lignads of chemokine receptor 5 and inhibitors of HIV-1Functionalized nitrogen heterocycles by radical decarboxylation of β- and γ- amino acidsBenzovesamicol analogs as potential imaging probes for vesicular acetylcholine transportersNeurotransmitter transporter inhibitors with activity at dopamine receptor sitesα1a Adrenoceptor-selective antagonists
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
43 records
Compound notes
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