4-Methoxy-3-nitropyridine

HCID 355832

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Basic information

CAS: 31872-62-5
Standard SMILES: COc1ccncc1[N+](=O)[O-]
InChIKey: BZPVREXVOZITPF-UHFFFAOYSA-N
Molecular formula: C6H6N2O3
Average molar mass: 154.12 g/mol
Monoisotopic mass: 154.03784206

Names & identifiers

Preferred name: 4-Methoxy-3-nitropyridine
IUPAC: 4-methoxy-3-nitropyridine
English name: 4-Methoxy-3-nitropyridine
Molecular formula: C6H6N2O3
Molecular weight: 154.12

Names & synonyms

4-Methoxy-3-nitropyridine31872-62-5DTXSID90326701RefChem:524607DTXCID80277814663-438-7Methyl 3-nitro-4-pyridinyl etherMFCD00209661Pyridine, 4-methoxy-3-nitro-4-Methoxy-3-nitro-pyridine3-Nitro-4-methoxypyridine;3-nitro-4-methoxy pyridine

Show more names

CBI-BB ZERO/0046114-Metho×y-3-nitropyridine3-Nitro-4-MethoxypyridinePyridine,4-methoxy-3-nitro-4-Methoxy-3-nitropyridine>4-Methoxy-3-nitropyridine ,98%4-Methoxy-3-nitropyridine ISO 9001：2015 REACH

4-Methoxy-3-nitropyridine #SCHEMBL187850SCHEMBL20672284-Methoxy-3-nitropyridine, 97%SBB012806STK785093AKOS002665626AC-7418

Database identifiers

CAS: 31872-62-5
PubChem CID: 355832
DTXSID: DTXSID90326701
EC Number: 663-438-7
Nikkaji: J1.761.276J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 67.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 74 to · 74.0 to 78.0 °C
Boiling point: 127 °C/1mmHg · 127°C/1mmHg(lit.)
Density: 1.3 · 1.300±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 2.51 · 2.51±0.18(Predicted)
color: Pale Yellow
InChI: 1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3
InChIKey: BZPVREXVOZITPF-UHFFFAOYSA-N
SMILES: COc1ccncc1[N+]([O-])=O
CAS DataBase Reference: 31872 · 31872-62-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-41-37/38-22
Safety Statements: 26 · 26-36/37/39-36-37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3