CAS 54231-35-5 3-Fluoro-2-nitropyridine (HCID 2762802)

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Basic information

CAS: 54231-35-5
Standard SMILES: O=[N+]([O-])c1ncccc1F
InChIKey: IJVFHCSUEBAAOZ-UHFFFAOYSA-N
Molecular formula: C5H3FN2O2
Average molar mass: 142.09 g/mol
Monoisotopic mass: 142.01785556

Names & identifiers

Preferred name: 3-Fluoro-2-nitropyridine
IUPAC: 3-fluoro-2-nitropyridine
English name: 3-Fluoro-2-nitropyridine
Molecular formula: C5H3FN2O2
Molecular weight: 142.09

Names & synonyms

3-fluoro-2-nitropyridine54231-35-5DTXSID50376464RefChem:93904DTXCID10327492690-444-72-Nitro-3-fluoropyridinePyridine, 3-fluoro-2-nitro-MFCD041141273-Fluoro 2-nitro pyridineSCHEMBL2518013-fluoro-2-nitro-pyridine

Show more names

3-fuoro-2-nitropyridinePyridine,3-fluoro-2-nitro-3-Fluoro-2-nitropyridine,96%3-Fluoro-2-nitropyridine 98%3-FLUORO-2-NITROPYRIDINE,98%Pyridine, 3-fluoro-2-nitro- (9CI)3-Fluoro-2-nitropyridine≥ 97% (HPLC)3-Fluoro-2-nitropyridine ISO 9001：2015 REACH

3-Fluoro-2-nitropyridine, AldrichCPRAKOS005145719TNG6ZJ7CTWorb2940368SCHEMBL29577484BBL101606SBB054286STL555402

Database identifiers

CAS: 54231-35-5
PubChem CID: 2762802
DTXSID: DTXSID50376464
UNII: TNG6ZJ7CTW
EC Number: 690-444-7

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 35 °C · 35°C
Boiling point: 255.8 · 255.8±20.0 °C(Predicted)
Density: 1.439 · 1.439±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: -5.01 · -5.01±0.22(Predicted)
color: Light yellow to Yellow to Orange
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C5H3FN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H
InChIKey: IJVFHCSUEBAAOZ-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC=CC=C1F
CAS DataBase Reference: 54231 · 54231-35-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (30%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.