Pyridine, 3-methyl-4-nitro-, 1-oxide

HCID 70633

Basic information

CAS
1074-98-2
Standard SMILES
Cc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIKey
SSOURMYKACOBIV-UHFFFAOYSA-N
Molecular formula
C6H6N2O3
Average molar mass
154.12 g/mol
Monoisotopic mass
154.03784205

Overview

structure

Names & identifiers

Preferred name
Pyridine, 3-methyl-4-nitro-, 1-oxide
IUPAC
3-methyl-4-nitro-1-oxidopyridin-1-ium
English name
3-Methyl-4-nitropyridine N-Oxide
Molecular formula
C6H6N2O3
Molecular weight
154.12

Names & synonyms

1074-98-23-Methyl-4-nitropyridine 1-oxide3-Methyl-4-nitropyridine N-oxide5-Methyl-4-nitropyridine N-oxide4-Nitro-3-picoline 1-oxidePyridine, 3-methyl-4-nitro-, 1-oxide4-Nitro-3-methylpyridine N-oxide3-Picoline, 4-nitro-, 1-oxideNSC-74203NSC-16820234OB5D19MKDTXSID10148043
Show more names
4-Nitro 83-Methyl-4-nitropyri3-Methyl-4-nitro-1$l^{5-4-nitropyridine N-Oxide4-Nitro-B-picoline N-oxide4-Nitro-beta-picoline N-oxide
RefChem:503895DTXCID4070534214-050-84-NITRO-3-PICOLINE N-OXIDE3-Methyl-4-nitropyridine-N-oxide4-Nitro-3-picoline-N-oxide3-methyl-4-nitro-1-oxidopyridin-1-ium3-methyl-4-nitropyridin-1-ium-1-olate

Database identifiers

CAS
1074-98-2
PubChem CID
70633
DTXSID
DTXSID10148043
ChEMBL
CHEMBL1893701
UNII
34OB5D19MK
EC Number
214-050-8
Nikkaji
J35.409K

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
71.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
135 · 135-139 °C
Boiling point
277.46 °C · 277.46°C (rough estimate)
Density
1.4564 · 1.4564 (rough estimate)
refractive index
1.51 · 1.5100 (estimate)
storage temp.
2 · 2-8°C
pka
-1.22 · -1.22±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPyridine, 3-methyl-4-nitro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
rtecs
UT5775000
ridadr
2811
hs_code
29333990
risk_code
40-20/21/22-36/37/38

Chemistry & industry

Applications · 3 items

Description3-Methyl-4-nitropyridine N-Oxide is slightly soluble in water and soluble in common organic solvents such as ethanol. It belongs to the pyridine N-oxide class of heterocyclic compounds. It should be stored in a dry, cool, dark place away from heat sources and strong oxidants. This substance has a certain degree of toxicity, and protective measures should be taken when handling it. It is a core heterocyclic intermediate in the fields of medicine and pesticides and is mainly used to synthesize pyridine drugs and agricultural chemicals.

Usesdiagnostic assay manufacturinghematologyhistology

General Description3-Methyl-4-nitropyridine N-Oxide (POM) is an efficient nonlinear optical organic material having a high nonlinear coefficient and achieving the parametric emission process within the desired spectral range (1–2 μm). POM crystallizes in the orthorhombic class, space group P212121, and point group 222. It is a positive biaxial crystal. It melts at 136°C and the nonlinear coefficient is deff=10 pm/V[1]. This compound exhibits a negative-linear-compressibility (NLC) region as well as exceptionally large positive thermal expansion. The initial compression of the weak supramolecular network in the molecular POM crystal is analogous to the hydrostatic responses of the framework crystals with much stronger cohesion forces. 3-Methyl-4-nitropyridine N-Oxide is a commercial NLO material for pico- and femtosecond optics in the near-IR range[2].

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

Related reactions

10 records

Compound notes

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