3,5-Difluoropyridine-2-carboxylic acid

HCID 2783262

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 745784-04-7
Standard SMILES: O=C(O)c1ncc(F)cc1F
InChIKey: QKLXAJQKMIWFRC-UHFFFAOYSA-N
Molecular formula: C6H3F2NO2
Average molar mass: 159.09 g/mol
Monoisotopic mass: 159.01318478

Names & identifiers

Preferred name: 3,5-Difluoropyridine-2-carboxylic acid
IUPAC: 3,5-difluoropyridine-2-carboxylic acid
English name: 3,5-Difluoropicolinic acid
Molecular formula: C6H3F2NO2
Molecular weight: 159.09

Names & synonyms

3,5-difluoropyridine-2-carboxylic Acid745784-04-7RefChem:486862676-912-33,5-difluoropicolinic acidMFCD05664124SB405013,5-difluoro-pyridine-2-carboxylic acidSY0089593,5-Difluoro-2-pyridinecarboxylic acid2-Pyridinecarboxylic acid, 3,5-difluoro-3,5-Difluoropicolinicacid

Show more names

2-Pyridinecarboxylicacid,3,5-difluoro-(9CI)3,5-Difluoropyridine-2-carboxylicaci3,5-difluoropyridine-2-carbxylic acid3,5-Difluoropyridin-2-carboxylic acid3,5-Difluoropicolinic acid ISO 9001：2015 REACH3,5-Difluoropicolinic acid, 2-Carboxy-3,5-difluoropyridine

3,5-Difluoropyridine-2-carboxylicacidAM62409A9547SCHEMBL107357DTXSID90382544BBL100954SBB052885AKOS005256446

Database identifiers

CAS: 745784-04-7
PubChem CID: 2783262
DTXSID: DTXSID90382544
EC Number: 676-912-3
Nikkaji: J3.355.918F

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 202 · 202-204°C
Boiling point: 240.6 · 240.6±35.0 °C(Predicted)
Density: 1.535 · 1.535±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder
pka: 2.65 · 2.65±0.10(Predicted)
color: Off-white
InChI: 1S/C6H3F2NO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
InChIKey: QKLXAJQKMIWFRC-UHFFFAOYSA-N
SMILES: OC(=O)c1ncc(F)cc1F
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
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.