CAS 7492-88-8 Piperidine-3-carbonitrile (HCID 420926)

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Basic information

CAS: 7492-88-8
Standard SMILES: N#CC1CCCNC1
InChIKey: ZGNXATVKGIJQGC-UHFFFAOYSA-N
Molecular formula: C6H10N2
Average molar mass: 110.16 g/mol
Monoisotopic mass: 110.08439833

Names & identifiers

Preferred name: Piperidine-3-carbonitrile
IUPAC: piperidine-3-carbonitrile
English name: 3-PIPERIDINECARBONITRILE
Molecular formula: C6H10N2
Molecular weight: 110.16

Names & synonyms

Piperidine-3-carbonitrile3-PIPERIDINECARBONITRILERefChem:863582814-245-33-cyanopiperidine7492-88-8MFCD013210913-Cyanopiperidine CF3COOHPiperidine-3-carbonitrile 95%SCHEMBL1019673SCHEMBL2037860SCHEMBL2040738

Show more names

3-Cyanopyrrolidine3-Cyano-piperidine hydroc...piperidine-3-carbonitrile(SALTDATA: FREE)3-Piperidinecarbonitrile Trifluoroacetic Acid Salt

SCHEMBL2045364(RS)-piperidine-3-carbonitrileDTXSID10329537ZGNXATVKGIJQGC-UHFFFAOYSA-N(+/-)-piperidine-3-carbonitrile3-piperidinecarbonitrile, AldrichCPRAKOS005146132AB09048

Database identifiers

CAS: 7492-88-8
PubChem CID: 420926
DTXSID: DTXSID10329537
EC Number: 814-245-3
Nikkaji: J1.756.664D

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 35.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 111

Physicochemical properties

Boiling point: 107.5 °C · 107.5 °C(Press: 12 Torr)
Density: 0.98 · 0.98±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: Liquid
pka: 8.37 · 8.37±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: 1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-3,5H2
InChIKey: ZGNXATVKGIJQGC-UHFFFAOYSA-N
SMILES: N#CC1CCCNC1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H311+H331
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P361-P363-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Safety data

wgk: WGK 3
ridadr: UN3276
hs_code: 2933399990
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications · 1 item

Uses3-Cyanopiperidine is an intermediate used to prepare pyrazolopyrimidine janus kinase inhibitors useful in the treatment of JAK-associated diseases. It is also used in the synthesis of triazines and related compds. as antiviral agents for treating HCV infection and HCV-assocd. disorders.