3,5-difluoropyridine-2-carbonitrile

• ChemBase ID: 32062
• Molecular Formular: C6H2F2N2
• Molecular Mass: 140.0902864
• Monoisotopic Mass: 140.01860451
• SMILES: c1(c(cc(cn1)F)F)C#N
• Canonical SMILES: N#Cc1ncc(cc1F)F
• InChI: InChI=1S/C6H2F2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
• InChIKey: WLBIFECTHKFYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridine-2-carbonitrile
• IUPAC Traditional name: 3,5-difluoropyridine-2-carbonitrile
• Synonyms: 2-Cyano-3,5-difluoropyridine; 2-Cyano-3,5-difluoropyridine; 3,5-Difluoropicolinonitrile; 3,5-Difluoropyridine-2-carbonitrile; 2-Cyano-3,5-difluorpyridine; 3,5-Difluoropyridine-2-carbonitrile; 3,5-Difluoropicolinitrile; 3,5-Difluoropyridine-2-carbonitrile; 2-Cyano-3,5-difluoropyridine; 2-氰基-3,5-二氟吡啶

Database IDs

• CAS Number: 298709-29-2
• MDL Number: MFCD03788759
• PubChem SID: 160995369
• PubChem CID: 2783253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2829238
• LogD (pH = 7.4): 1.2829238
• Log P: 1.2829238
• Molar Refractivity: 29.6835 cm^3
• Polarizability: 10.828263 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C; 30-34°C; 32-34°C
• Flash Point: 194 °F; 90 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H302-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2F2N2

DETAILS

Sigma Aldrich - 736066

Packaging
1, 5 g in glass bottle