4-Oxo-1,4-dihydropyridine-3-carbonitrile
Basic information
- CAS
100367-56-4- Standard SMILES
N#Cc1c[nH]ccc1=O- InChIKey
ZSGWFOMHWZIAEW-UHFFFAOYSA-N- Molecular formula
- C6H4N2O
- Average molar mass
- 120.11 g/mol
- Monoisotopic mass
- 120.03236276
Names & identifiers
- Preferred name
- 4-Oxo-1,4-dihydropyridine-3-carbonitrile
- IUPAC
- 4-oxo-1H-pyridine-3-carbonitrile
- English name
- Nicotinonitrile, 1,4-dihydro-4-oxo- (6CI)
- Molecular formula
- C6H4N2O
- Molecular weight
- 120.11
Names & synonyms
4-oxo-1,4-dihydropyridine-3-carbonitrile100367-56-4RefChem:526122998-189-64-Hydroxynicotinonitrile89324-16-34-oxo-1H-pyridine-3-carbonitrileNicotinonitrile, 4-hydroxy- (7CI)MFCD00955749MFCD110462974-HYDROXYPYRIDINE-3-CARBONITRILENicotinonitrile,4-hydroxy-(7ci)
Show more names
1,4-Dihydro-4-oxo-3-pyridinecarbonitrileNicotinonitrile, 1,4-dihydro-4-oxo- (6CI)3-Pyridinecarbonitrile, 1,4-dihydro-4-oxo-
3-Pyridinecarbonitrile, 4-hydroxy-4-hydroxy-nicotinonitrile4-hydroxy-3-cyanopyridineSCHEMBL2928918SCHEMBL132233274-Hydroxy-3-pyridinecarbonitrileZSGWFOMHWZIAEW-UHFFFAOYSA-NAEA36756
Database identifiers
- CAS
100367-56-4- PubChem CID
- 3676692
- EC Number
- 998-189-6
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 238 · 238-240 °C
- Boiling point
- 244.6 · 244.6±40.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- pka
- 8.13 · 8.13±0.69(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P280-P301+P310-P311
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 (100%): 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)
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)
- GHS06
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P280-P301+P310-P311
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…