CAS 1003-67-4 4-Picoline N-oxide (HCID 13857)

Names & identifiers

Preferred name: 4-Picoline N-oxide
IUPAC: 4-methyl-1-oxidopyridin-1-ium
English name: 4-Picoline-N-oxide
Molecular formula: C6H7NO
Molecular weight: 109.13

Names & synonyms

4-Picoline N-oxide4-Methylpyridine N-oxide4-Methylpyridine 1-oxidePyridine, 4-methyl-, 1-oxide4-Picoline 1-oxideUNII-QIY3009LEHNSC 5086EINECS 213-712-3QIY3009LEHAI3-60067NSC-50864-PICOLINE OXIDE

Show more names

4-picoline-oxidePICOLINE-4-N-OXIDE4-PICOLINE-N-OXIDE4-Picoline, 1-oxidegama-Picoline-N-oxide4-Picoline-N-Oxide 4-gamma-Picoline 1-oxideGAMMA-PICOLINE N-OXIDE

4-METHYLPYRIDINE OXIDE.GAMMA.-PICOLINE OXIDEDTXSID80613934PicolineNoxide4Picoline 1oxide4Picoline, 1oxidegammaPicoline NoxidegammaPicoline 1oxide

Database identifiers

CAS: 1003-67-4
PubChem CID: 13857
DTXSID: DTXSID8061393
UNII: QIY3009LEH
EC Number: 213-712-3
Nikkaji: J31.406D

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 66.9

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amine Oxides

Vapor Pressure0.05 [mmHg]

Physical DescriptionLight brown hygroscopic crystalline powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 182 · 182-185 °C(lit.)
Boiling point: 152 °C · 152°C 11mm
Density: 1.1143 · 1.1143 (rough estimate)
refractive index: 1.518 · 1.5180 (estimate)
Flash point: 149 °C · 149 °C
storage temp.: 2 °C · Store at +2°C to +8°C.
solubility: 1000 g/l · 1000g/l
pka: 1.38 · 1.38±0.10(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
PH: 7 · >7 (H2O, 25℃)Aqueous solution
Water Solubility: soluble
Sensitive: Hygroscopic
BRN: 106329 · 106329
InChI: 1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N
SMILES: Cc1cc[n+]([O-])cc1
CAS DataBase Reference: 1003 · 1003-67-4(CAS DataBase Reference)
FDA UNII: 3009 LEH · QIY3009LEH
NIST Chemistry Reference: 4 · Pyridine, 4-methyl-, 1-oxide(1003-67-4)
EPA Substance Registry System: 4 · Pyridine, 4-methyl-, 1-oxide (1003-67-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 1 · 1
RTECS: 5800000 · UT5800000
F: 3 · 3
TSCA: TSCA listed
HS Code: 29333999 · 29333999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,242 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 4-Picoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 3
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 1
tsca: TSCA listed
rtecs: UT5800000
hs_code: 29333999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPyridine, 4-methyl-, 1-oxide: INACTIVE

Applications · 1 item

Uses4-Picoline-N-oxide serves as a precursor for the synthesis of pyridine-4-ylmethyl acetate using acetic anhydride[1]. It functions as an external oxidant in ruthenium-catalyzed oxidative amidation of alkynes to primary and secondary amides[2][3]. The compound is employed as a ligand material in aqueous solutions with terbium or dysprosium chlorides[4].