2,4-Dimethylpyridine 1-oxide

HCID 70733CAS 1122-45-8

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Basic information

Standard SMILES: Cc1cc[n+]([O-])c(C)c1
InChIKey: KMQVCYOPBMKRKH-UHFFFAOYSA-N
Molecular formula: C7H9NO
Average molar mass: 123.15 g/mol
Monoisotopic mass: 123.06841391

Names & identifiers

Preferred name: 2,4-Dimethylpyridine 1-oxide
IUPAC: 2,4-dimethyl-1-oxidopyridin-1-ium
English name: 2,4-Dimethyl-pyridine 1-oxide
Molecular formula: C7H9NO
Molecular weight: 123.15

Names & synonyms

2,4-Dimethylpyridine 1-oxide978DN6CD4NPyridine, 2,4-dimethyl-, 1-oxideDTXSID00149948EINECS 214-349-3RefChem:82550UNII-978DN6CD4NDTXCID0072439214-349-31122-45-82,4-Dimethyl-pyridine 1-oxide2,4-Dimethylpyridine N-Oxide

Show more names

2,4-Lutidine N-Oxide

2,4-dimethyl-1-oxidopyridin-1-iumPyridine,2,4-dimethyl-, 1-oxide2,4-Lutidine-1-oxide2,4-DIMETHYL-PYRIDINE1-OXIDESCHEMBL501845MFCD00094914AKOS006228652E85589

Database identifiers

CAS: 1122-45-8
PubChem CID: 70733
DTXSID: DTXSID00149948
UNII: 978DN6CD4N
EC Number: 214-349-3
Nikkaji: J203.355K

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Physicochemical properties

Boiling point: 122 · 122-123 °C(Press: 0.01 Torr)
Density: 1 · 1.00±0.1 g/cm3(Predicted)
pka: 1 · pK1:1.627(+1) (25°C)
FDA UNII: 978 DN6CD4N · 978DN6CD4N
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H315-H302-H318
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H315-H302-H318
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310