4-Pyridinecarbaldehyde oxime
Basic information
- CAS
696-54-8- Standard SMILES
ON=Cc1ccncc1- InChIKey
OFYLBLSSPQTTHT-UHFFFAOYSA-N- Molecular formula
- C6H6N2O
- Average molar mass
- 122.12 g/mol
- Monoisotopic mass
- 122.04801282
Overview
See also: 4-Pyridinealdoxime (annotation moved to).
Names & identifiers
- Preferred name
- 4-Pyridinecarbaldehyde oxime
- IUPAC
- N-(pyridin-4-ylmethylidene)hydroxylamine
- English name
- 4-Pyridinealdoxime
- Molecular formula
- C6H6N2O
- Molecular weight
- 122.12
Names & synonyms
4-Pyridinecarbaldehyde oximeRefChem:526618Isonicotinaldehyde oximeN-[(pyridin-4-yl)methylidene]hydroxylamine4-PyridinaldoximeN-(pyridin-4-ylmethylidene)hydroxylaminepyridine-4-carbaldoximeNCIOpen2_000053pyridine-4-carbaldehyde oxime4-Pyridinecarboxaldehyde OximeSCHEMBL352177OFYLBLSSPQTTHT-UHFFFAOYSA-N
Show more names
(E)-isonicotinaldehyde oxiMe4-PYRIDINCALDOXIMEISONICOTINALDOXIME4-PYRIDINEALDOXIME4-PyridinialdoximePYRIDINE-4-ALDOXIME4-formyl-pyridinoxime4-Pyridinealdoxime,98%Pyridine-4-aldoxime>
XFNAGAQPPRZSFP-UHFFFAOYSA-NALBB-019921AKOS000266529AKOS015935085SY047590DB-055314P0673
Database identifiers
- CAS
696-54-8- PubChem CID
- 12764
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.2
Physicochemical properties
- Melting point
- 131 · 131-133 °C
- Boiling point
- 227.52 °C · 227.52°C (rough estimate)
- Density
- 1.2236 · 1.2236 (rough estimate)
- bulk density
- 610 kg/m3 · 610kg/m3
- vapor pressure
- 0.01 hPa · <0.01 hPa (50 °C)
- refractive index
- 1.535 · 1.5350 (estimate)
- Flash point
- 110 °C · 110 °C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 10 g/l · 10g/l
- pka
- 1 · pK1:4.73(+1);pK2:10.03(0) (25°C)
- form
- Solid
- color
- White to Off-White
- PH
- 6.3 · 6.3 (10g/l, H2O, 20℃)
- Water Solubility
- 10 g/L · 10 g/L (20 ºC)
- BRN
- 2079 · 2079
- InChI
- 1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,7H
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information4-Pyridinecarbaldehyde oxime: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 3
- rtecs
- NR9410000
- hs_code
- 29333999
- Toxicity
- LD50 orally in Rabbit: 655 mg/kg
- risk_code
- 20/22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P301+P312-P302+P352-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesAn intermediate for bis(hydroxyiminomethylpyridinium)butenes as reactivators of chlorpyrifos-inhibited acetylcholinesterase.
UsesIt is employed as an intermediate for bis(hydroxyiminomethylpyridinium)butenes and as reactivators of chlorpyrifos-inhibited acetylcholinesterase. It is also used in the chromatographic separation and NMR characterization of the isomers of 1,1-Methylenebis{4-[(hydroxyimino)methyl]pyridinium) dichloride.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
15 records
Compound notes
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