1-Benzyl-4-hydroxypiperidine-4-carbonitrile
Basic information
- CAS
6094-60-6- Standard SMILES
N#CC1(O)CCN(Cc2ccccc2)CC1- InChIKey
XQRLXUYZKZXSBN-UHFFFAOYSA-N- Molecular formula
- C13H16N2O
- Average molar mass
- 216.28 g/mol
- Monoisotopic mass
- 216.12626313
Names & identifiers
- Preferred name
- 1-Benzyl-4-hydroxypiperidine-4-carbonitrile
- IUPAC
- 1-benzyl-4-hydroxypiperidine-4-carbonitrile
- English name
- 1-Benzyl-4-cyano-4-hydroxypiperidine
- Molecular formula
- C13H16N2O
- Molecular weight
- 216.28
Names & synonyms
6094-60-61-Benzyl-4-hydroxypiperidine-4-carbonitrileEINECS 228-043-2DTXSID10209764RefChem:429935DTXCID60132255228-043-21-Benzyl-4-cyano-4-hydroxypiperidine1-benzyl-4-hydroxy-piperidine-4-carbonitrileMFCD00023752Maybridge1_006722SCHEMBL62966
Show more names
1-Benzyl-4-cyano-4-hydroxypiperidine HCl-4-hydroxypiperidine-4-carbonitriLN-BENZYL-4-CYANO-4-HYDROXYPIPERIDINE1-BENZYL-4-CYANO-4-HYDROXYPIPERIDINE,98%4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile4-Piperidinecarbonitrile, 4-hydroxy-1-(phenylmethyl)-
orb3030848HMS560J12Fr13276AKOS005202966CCG-274094SY032310TS-030891-BENZYL-4-HYDROXYISONIPECOTONITRILE
Database identifiers
- CAS
6094-60-6- PubChem CID
- 80189
- DTXSID
DTXSID10209764- EC Number
- 228-043-2
- Nikkaji
- J227.293H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 47.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Melting point
- 175 · 175-177 °C (dec.)(lit.)
- Boiling point
- 356.7 °C · 356.7°C (rough estimate)
- Density
- 1.059 · 1.0590 (rough estimate)
- refractive index
- 1.645 · 1.6450 (estimate)
- pka
- 11.01 · 11.01±0.20(Predicted)
- form
- Crystalline Powder and Chunks
- color
- Yellow to beige
- BRN
- 476287 · 476287
- CAS DataBase Reference
- 6094 · 6094-60-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29333999 · 29333999
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 (95.6%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.6%)
Safety data
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29333999
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses1-Benzyl-4-hydroxypiperidine-4-carbonitrile is used in preparation of Isoxazole Carboxamide compounds useful in treatment of hearing loss and balance disorders.
Upstream & downstream products
Downstream products
Related reactions
20 records
Compound notes
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