CAS 51627-76-0 1-Azabicyclo(2.2.2)octane-3-carbonitrile (HCID 142865)

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Basic information

CAS: 51627-76-0
Standard SMILES: N#CC1CN2CCC1CC2
InChIKey: ICSMHHPNBLZOLB-UHFFFAOYSA-N
Molecular formula: C8H12N2
Average molar mass: 136.19 g/mol

Names & identifiers

Preferred name: 1-Azabicyclo(2.2.2)octane-3-carbonitrile
IUPAC: 1-azabicyclo[2.2.2]octane-3-carbonitrile
English name: 1-azabicyclo[2.2.2]octane-3-carbonitrile
Molecular formula: C8H12N2
Molecular weight: 136.19

Names & synonyms

1-azabicyclo[2.2.2]octane-3-carbonitrile1-Azabicyclo(2.2.2)octane-3-carbonitrileRefChem:429495856-673-351627-76-0quinuclidine-3-carbonitrile3-cyanoquinuclidineMFCD09966044(R)-quinuclidine-3-carbonitrile(S)-quinuclidine-3-carbonitrile3-cyano-quinuclidine3-cyano-1-azabicyclo[2.2.2]octane

Show more names

1-azabicyclo[2.2.2]-octane, 3-cyano1-azabicyclo(2.2.2)-octane, 3-cyano-quinuclidine, 3-cyano-SCHEMBL1058409SCHEMBL9404450SCHEMBL16006981ICSMHHPNBLZOLB-UHFFFAOYSA-NBCA62776

Database identifiers

CAS: 51627-76-0
PubChem CID: 142865
EC Number: 856-673-3

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 95 · 95-100 °C(Press: 0.1 Torr)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 8.12 · 8.12±0.33(Predicted)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 332 · H332-H315-H335-H312-H318-H302
Precautionary statements: 280 · P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H332-H315-H335-H312-H318-H302
Precautionary statements: P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501