3-(4-Morpholinyl)-4-(3,4,5-trimethoxyphenyl)-2-butenenitrile
Basic information
- CAS
374565-61-4- Standard SMILES
COc1cc(C/C(=C/C#N)N2CCOCC2)cc(OC)c1OC- InChIKey
JPDBRFMYBMFVMI-CPSFFCFKSA-N- Molecular formula
- C17H22N2O4
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.15795719
Names & identifiers
- Preferred name
- 3-(4-Morpholinyl)-4-(3,4,5-trimethoxyphenyl)-2-butenenitrile
- IUPAC
- (Z)-3-morpholin-4-yl-4-(3,4,5-trimethoxyphenyl)but-2-enenitrile
- English name
- 3-(4-Morpholinyl)-4-(3,4,5-trimethoxyphenyl)-2-butenenitrile
- Molecular formula
- C17H22N2O4
- Molecular weight
- 318.37
Names & synonyms
3-(4-MORPHOLINYL)-4-(3,4,5-TRIMETHOXYPHENYL)-2-BUTENENITRILERefChem:493350103-396-4374565-61-4(Z)-3-morpholin-4-yl-4-(3,4,5-trimethoxyphenyl)but-2-enenitrileAKOS024403837ST512209772-Butenenitrile, 3-(4-morpholinyl)-4-(3,4,5-trimethoxyphenyl)-
Database identifiers
- CAS
374565-61-4- PubChem CID
- 6064708
- EC Number
- 103-396-4
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 64 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 491.564 · 491.564±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.157 · 1.157±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.083 · 1.083±0.50(predicted)
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
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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