CAS 298709-29-2 2-Cyano-3,5-difluoropyridine (HCID 2783253)

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Basic information

CAS: 298709-29-2
Standard SMILES: N#Cc1ncc(F)cc1F
InChIKey: WLBIFECTHKFYKV-UHFFFAOYSA-N
Molecular formula: C6H2F2N2
Average molar mass: 140.09 g/mol
Monoisotopic mass: 140.0186045

Names & identifiers

Preferred name: 2-Cyano-3,5-difluoropyridine
IUPAC: 3,5-difluoropyridine-2-carbonitrile
English name: 2-Cyano-3,5-difluoropyridine
Molecular formula: C6H2F2N2
Molecular weight: 140.09

Names & synonyms

2-Cyano-3,5-difluoropyridine298709-29-2DTXSID80382538RefChem:259613DTXCID60333563678-766-63,5-difluoropicolinonitrile3,5-difluoropyridine-2-carbonitrile3,5-Difluoro-2-cyanopyridineMFCD037887593,5-difluoro-2-pyridincarbonitrile3,5-Difluoro-pyridine-2-carbonitrile

Show more names

2-cyano-difluoropyridine3,5-Difluoropicolinitrile2-Cyano-3,5-difluorophenol3,5-DIFLURO-2-CYANOPYRIDINE3,5-difluoronicotinonitrile2-Cyano-3,5-difluorpyridine2-Cyano-3,5-difluoropyridine >

AKOS005063486SY012024C2753EN300-84245BCP22078SCHEMBL186339orb29403333,5-difluoro-2-cyano pyridine

Database identifiers

CAS: 298709-29-2
PubChem CID: 2783253
DTXSID: DTXSID80382538
EC Number: 678-766-6

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 32 · 32-34°C
Boiling point: 187.8 · 187.8±35.0 °C(Predicted)
Density: 1.36 · 1.36±0.1 g/cm3(Predicted)
Flash point: 90 ℃ · 90℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: -5.16 · -5.16±0.20(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C6H2F2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
InChIKey: WLBIFECTHKFYKV-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(F)C=C1F
CAS DataBase Reference: 298709 · 298709-29-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (82.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (82.6%)

Safety data

wgk: 3
ridadr: 3276
hs_code: 2933399990
risk_code: 20/21/22-36/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39-39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements

Chemistry & industry

Applications · 2 items

Description2-Cyano-3,5-difluoropyridine is a difluorinated cyanopyridine compound exhibiting high electron-withdrawing properties. Consequently, its fluorine substituents readily undergo nucleophilic aromatic substitution reactions. This characteristic renders the compound extensively utilised in pharmaceutical synthesis, electronic materials, and organic synthesis applications.

Uses2-Cyano-3,5-difluoropyridine is a versatile reactant used in the preparation of potent and selective inhibitors of DPP-4 that exhibit an attractive pharmacokinetic profile as antidiabetics.