5-fluoropyridine-2-carbonitrile

• ChemBase ID: 50856
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1(ccc(cn1)F)C#N
• Canonical SMILES: N#Cc1ccc(cn1)F
• InChI: InChI=1S/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
• InChIKey: BHXHRMVSUUPOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 5-fluoropyridine-2-carbonitrile
• Synonyms: 5-Fluoropicolinonitrile; 5-Fluoropyridine-2-carbonitrile; 5-Fluoropyridine-2-carbonitrile; 2-Cyano-5-fluoropyridine; 5-Fluoropyridine-2-carbonitrile 97%; 2-Cyano-5-fluoropyridine; 2-Cyano-5-fluoropyridine; 2-氰基-5-氟吡啶

Database IDs

• CAS Number: 327056-62-2
• EC Number: 000-000-0
• MDL Number: MFCD08741371
• PubChem SID: 162055619
• PubChem CID: 11332453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1402218
• LogD (pH = 7.4): 1.1402218
• Log P: 1.1402218
• Molar Refractivity: 29.4671 cm^3
• Polarizability: 10.984444 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-41 °C; 41 - 44°C; 41-44°C; 41-44°C
• Flash Point: 208.4 °F; 98 °C
• Hydrophobicity(logP): 0.645

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/38; 22-41-50/53
• Safety Statements: 26-36/37; 26-39-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319; H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H3FN2

DETAILS

Sigma Aldrich - 703982

Packaging
1, 5 g in glass bottle