CAS 2530-26-9 3-Nitropyridine (HCID 137630)

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Basic information

CAS: 2530-26-9
Standard SMILES: O=[N+]([O-])c1cccnc1
InChIKey: QLILRKBRWXALIE-UHFFFAOYSA-N
Molecular formula: C5H4N2O2
Average molar mass: 124.1 g/mol
Monoisotopic mass: 124.02727737

Names & identifiers

Preferred name: 3-Nitropyridine
IUPAC: 3-nitropyridine
English name: 3-Nitropyridine
Molecular formula: C5H4N2O2
Molecular weight: 124.1

Names & synonyms

3-Nitropyridine2530-26-9DTXSID00179947RefChem:95049DTXCID60102438677-651-8Nicotinic Acid EP Impurity HPyridine, 3-nitro-MFCD002349743-nitro-pyridine5-NitropyridinePyridine, 3-nitro-; 3-Nitropyridine; 5-Nitropyridine; Nicotinic Acid Impurity H

Show more names

SKL0663-Nitropyridine>3-Nitropyridine,98%Nicotinic EP Impurity HNicotinic Acid Impurity H3-NITROPYRIDINE ISO 9001：2015 REACH

SCHEMBL38181SCHEMBL126630SCHEMBL297591SCHEMBL446364SCHEMBL450953SCHEMBL4779502SCHEMBL29463713CL0277

Database identifiers

CAS: 2530-26-9
PubChem CID: 137630
DTXSID: DTXSID00179947
EC Number: 677-651-8
Nikkaji: J257.962F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 110

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP0.6

Physicochemical properties

Melting point: 35 · 35-40 °C
Boiling point: 216 °C · 216°C
Density: 1 · 1,33 g/cm3
refractive index: 1.48 · 1.4800 (estimate)
Flash point: 216 °C · 216°C
storage temp.: Flammables area
solubility: soluble in Methanol
form: Liquid
pka: 1 · pK1:0.79(+1) (25°C,μ=0.02)
color: Clear colorless
BRN: 111969 · 111969
InChI: 1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H
InChIKey: QLILRKBRWXALIE-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

wgk: 3
ridadr: 2811
hs_code: 29333999
risk_code: 20/21/22-11-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: Xn-F,Xn,F
safety_code: 37/39-26-16-39
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301+H311+H331-H315-H319-H335-H228
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405