3-Pyridine aldoxime

HCID 694

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Basic information

CAS: 1193-92-6
Standard SMILES: ON=Cc1cccnc1
InChIKey: YBKOPFQCLSPTPV-UHFFFAOYSA-N
Molecular formula: C6H6N2O
Average molar mass: 122.12 g/mol
Monoisotopic mass: 122.04801281

Overview

Pyridine-3-carbaldehyde oxime is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. It is an aldoxime and a member of pyridines. It is functionally related to a pyridine-3-carbaldehyde.

Names & identifiers

Preferred name: 3-Pyridine aldoxime
IUPAC: N-(pyridin-3-ylmethylidene)hydroxylamine
English name: 3-Pyridinealdoxime
Molecular formula: C6H6N2O
Molecular weight: 122.12

Names & synonyms

3-pyridine aldoximepyridine-3-carbaldehyde oximeN-[(pyridin-3-yl)methylidene]hydroxylamine3-formylpyridine oximeN-(pyridin-3-ylmethylidene)hydroxylamine3-Pyridinecarbaldehyde oximeSCHEMBL982692SCHEMBL9529345SCHEMBL27337025SCHEMBL28043521SCHEMBL29603790CHEBI:86555

Show more names

Nicotinaldoxime3-PyridinealdoximeTIMTEC-BB SBB004285PYRIDINE-3-ALDOXIME3-formyl-pyridinoximeNICOTINALDEHYDE OXIME3-PYRIDINEALDOXIME 98%3-Pyridinealdoxime,98%PYRIDINE-3-CARBALDOXIME(E)-nicotinaldehyde oxiMe

DTXSID30922928YBKOPFQCLSPTPV-UHFFFAOYSA-NALBB-019926AKOS000266539AKOS015935086DB-041469F980018

Database identifiers

CAS: 1193-92-6
PubChem CID: 694
DTXSID: DTXSID30922928
ChEBI: CHEBI:86555

Properties

Computed structural properties

XLogP: 0.6
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

Physicochemical properties

Melting point: 150 · 150-153 °C (lit.)
Boiling point: 227.52 °C · 227.52°C (rough estimate)
Density: 1.2236 · 1.2236 (rough estimate)
refractive index: 1.535 · 1.5350 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: 1 · pK1:4.07(+1);pK2:10.39(0) (25°C)
form: powder
Appearance: White to off-white Solid
InChI: 1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
InChIKey: YBKOPFQCLSPTPV-VMPITWQZSA-N
SMILES: [H]\C(=N/O)c1cccnc1
CAS DataBase Reference: 1193 · 1193-92-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 4060000 · UT4060000
HazardClass: IRRITANT
HS Code: 29333999 · 29333999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 50 · mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),National Technical Information Service. Vol. AD691-490,

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: UT4060000
hs_code: 29333999
Toxicity: mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),National Technical Information Service. Vol. AD691-490,
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338