CAS 1193-96-0 Pyridine 2-aldoxime (HCID 13395)

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Basic information

CAS: 1193-96-0
Standard SMILES: ON=Cc1ccccn1
InChIKey: MTFJSAGADRTKCI-UHFFFAOYSA-N
Molecular formula: C6H6N2O
Average molar mass: 122.12 g/mol
Monoisotopic mass: 122.04801282

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: Pyridine 2-aldoxime
IUPAC: N-(pyridin-2-ylmethylidene)hydroxylamine
English name: 2-Pyridinecarbaldehyde oxime
Molecular formula: C6H6N2O
Molecular weight: 122.12

Names & synonyms

Pyridine-2-aldoxime873-69-82-pyridinecarboxaldehyde oximepyridine-2-aldoxime chlorideNSC-664848PN0640Z70RefChem:930332212-849-62-Formylpyridine ketoxime2-Formylpyridine oxime2-Pyridinaldoxime2-pyridinealdoxime

Show more names

P-2-APicolinaldoximePIKOLINEALDOXIMEPICOLINE ALDOXIME2-Pyridylaldoxime2-PICOLINALDOXIME2-Aldoximepyridine

2-Pyridinecarboxaldehyde, oximePicolinaldehyde, oximePyridine 2-aldoximePicolinaldehyde oxime(E)-Picolinaldehyde oxime1193-96-02-Pyridinecarbaldehyde oximePyridine-2-carboxaldoxime

Database identifiers

CAS: 1193-96-0、873-69-8
PubChem CID: 13395
DTXSID: DTXSID501007484
EC Number: 212-849-6

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Oximes

Physical DescriptionWhite crystalline solid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 110 · 110-112 °C(lit.)
Boiling point: 227.52 °C · 227.52°C (rough estimate)
Density: 1.2236 · 1.2236 (rough estimate)
bulk density: 400 · 400-500kg/m3
vapor pressure: 0.02 · 0.02-0.041Pa at 20-25℃
refractive index: 1.4738 · 1.4738 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear
form: Solid
pka: 1 · pK1: 3.42(+1);pK2: 10.22(0) (25°C)
color: Off-White

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

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

Hazard information

Regulatory Information · 2 items

REACH registered substance: Pyridine-2-carbaldehyde oxime (EC: 212-849-6)

2-Pyridinecarbaldehyde oxime: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

An irritant that may cause serious eye injury; Harmful by ingestion; May cause allergic reactions in sensitive individuals, based on QSAR modeling; [Sigma-Aldrich MSDS] Search for (1193-96-0[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed] See Methyl ethyl ketoxime.

Hazard Classes and Categories · 2 items

Acute Tox. 4 (20.4%)

Acute Tox. 4 (100%)

Safety data

wgk: 3
rtecs: TJ4180000
hs_code: 29333999
Toxicity: LD50 intraperitoneal in mouse: 200mg/kg
risk_code: 22-37/38-41-36/37/38-20/22
Signal word: Warning
Symbol(GHS)

Chemistry & industry

Applications · 1 item

Usessyn-2-Pyridinealdoxime is a 2-substituted pyridine derivative with inhibitory activity against prolyl-4-hydroxylase. syn-2-Pyridinealdoxime is used in the preparation of DNA-binding silver nitrate complexes. syn-2-Pyridinealdoximeis the N-demethylated analogue of AChE inhibitor Pralidoxime (P701120).