2-(4-Chlorobenzylidene)quinuclidin-3-one
Basic information
- CAS
54529-43-0- Standard SMILES
O=C1/C(=C/c2ccc(Cl)cc2)N2CCC1CC2- InChIKey
KHICWBBWZMQJKM-LCYFTJDESA-N- Molecular formula
- C14H14ClNO
- Average molar mass
- 247.72 g/mol
- Monoisotopic mass
- 247.0763918
Names & identifiers
- Preferred name
- 2-(4-Chlorobenzylidene)quinuclidin-3-one
- IUPAC
- (2Z)-2-[(4-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
- English name
- SALOR-INT L211281-1EA
- Molecular formula
- C14H14ClNO
- Molecular weight
- 247.72
Names & synonyms
54529-43-02-(4-Chlorobenzylidene)quinuclidin-3-oneRefChem:457271632-336-4(2Z)-2-[(4-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-oneMFCD00664597STK791114AKOS0041229811950440-29-5ST0789907L-0022-[(4-chlorophenyl)methylene]-3-quinuclidinone
Show more names
SALOR-INT L211281-1EA2-[(4-Chlorophenyl)methylene]-1-azabicyclo[2.2.2]octan-3-one1-Azabicyclo[2.2.2]octan-3-one, 2-[(4-chlorophenyl)methylene]-
(z)-2-(3'-chlorophenyl)-methylene-3-quinuclidone(2Z)-2-[(4-chlorophenyl)methylene]quinuclidin-3-one(2Z)-2-(4-chlorobenzylidene)-1-azabicyclo[2.2.2]octan-3-one3-[(4-chlorophenyl)methylene]-4-azabicyclo[2.2.2]octan-2-one
Database identifiers
- CAS
54529-43-0- PubChem CID
- 711549
- EC Number
- 632-336-4
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 112.5 · 112.5-114.5 °C(Solv: ethanol (64-17-5))
- Boiling point
- 423.2 · 423.2±44.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2933998090 · 2933998090
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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