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
Show more names
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
- Formal charge
- 0
- Complexity
- 156
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)
- form
- Crystalline Needles or Powder
- color
- Yellow
- BRN
- 140157 · 140157
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
- InChIKey
- SSOURMYKACOBIV-UHFFFAOYSA-N
- SMILES
- C1[N+]([O-])=CC=C([N+]([O-])=O)C=1C
- CAS DataBase Reference
- 1074 · 1074-98-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 34 OB5D19MK · 34OB5D19MK
- NIST Chemistry Reference
- 4 · 4-Nitro-3-picoline-n-oxide(1074-98-2)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335-H351
- Precautionary statements
- 280 · P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 40 · 40-20/21/22-36/37/38
- Safety Statements
- 45 · 45-36/37-36-26-22
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 5775000 · UT5775000
- Hazard Note
- Irritant/Possible Mutagen
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Possible Mutagen
- safety_code
- 45-36/37-36-26-22
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H351
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313
Chemistry & industry
Applications
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].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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