5-Fluoronicotinic Acid

HCID 120232

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Basic information

CAS: 402-66-4
Standard SMILES: O=C(O)c1cncc(F)c1
InChIKey: BXZSBDDOYIWMGC-UHFFFAOYSA-N
Molecular formula: C6H4FNO2
Average molar mass: 141.1 g/mol
Monoisotopic mass: 141.02260659

Names & identifiers

Preferred name: 5-Fluoronicotinic Acid
IUPAC: 5-fluoropyridine-3-carboxylic acid
English name: 5-Fluoronicotinic acid
Molecular formula: C6H4FNO2
Molecular weight: 141.1

Names & synonyms

5-Fluoronicotinic acid402-66-45-Fluoro-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 5-fluoro-Nicotinic acid, 5-fluoro-9C94XTS5CXDTXSID60193200RefChem:102638DTXCID30115691674-996-65-fluoropyridine-3-carboxylic acid5-Fluoro-nicotinic acid

Show more names

AURORA KA-30335-Fluoronicotinic ac5-Fluoronicotinicaci5-Fluoronicotonic acid5-FluoronicotinicAcid>5-Fluoronicotinic acid ,97%5-fluoro-3-pyridinecarboxylicaci5-fluoro-3-pyridinecarboxylicacid

MFCD013185373-Fluoro-5-carboxypyridineCHEMBL3977835-Fluoronicotinicacid5-FluoronicotonicacUNII-9C94XTS5CXSCHEMBL430582SCHEMBL3713189

Database identifiers

CAS: 402-66-4
PubChem CID: 120232
DTXSID: DTXSID60193200
ChEMBL: CHEMBL397783
UNII: 9C94XTS5CX
EC Number: 674-996-6
Nikkaji: J3.152.555A

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 193 · 193-198℃
Boiling point: 272.2 · 272.2±20.0 °C(Predicted)
Density: 1.419 · 1.419±0.06 g/cm3(Predicted)
RTECS: 5745250 · US5745250
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in methanol.
pka: 3.13 · 3.13±0.10(Predicted)
form: Powder
color: Off-white
InChI: InChI=1S/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
InChIKey: BXZSBDDOYIWMGC-UHFFFAOYSA-N
SMILES: C1=NC=C(F)C=C1C(O)=O
CAS DataBase Reference: 402 · 402-66-4(CAS DataBase Reference)
FDA UNII: 9 C94XTS5CX · 9C94XTS5CX
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 71 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.