6-fluoropyridine-2-carbonitrile

• ChemBase ID: 29953
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1(cccc(n1)F)C#N
• Canonical SMILES: N#Cc1cccc(n1)F
• InChI: InChI=1S/C6H3FN2/c7-6-3-1-2-5(4-8)9-6/h1-3H
• InChIKey: NVOLTPVZQXTZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 6-fluoropyridine-2-carbonitrile
• Synonyms: 2-Cyano-6-fluoropyridine; 6-Fluoropyridine-2-carbonitrile; 2-Cyano-6-fluoropyridine; 6-Fluoropicolinonitrile; 6-Fluoropyridine-2-carbonitrile; 6-Fluoropyridine-2-carbonitrile; 2-Cyano-6-fluoropyridine; 2-氟-6-氰基吡啶; 2-氰-6-氟吡啶; 2-氰-6-氟吡啶

Database IDs

• CAS Number: 3939-15-9
• MDL Number: MFCD09263323
• PubChem SID: 160993260
• PubChem CID: 14296369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5341525
• LogD (pH = 7.4): 1.5341525
• Log P: 1.5341525
• Molar Refractivity: 30.4818 cm^3
• Polarizability: 10.9844885 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C; 31-35°C; 32-35°C; 32-35°C; 34 - 35°C
• Hydrophobicity(logP): 0.645

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-37/38-41; 22-36/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335; H302-H315-H319
• GHS Precautionary statements: P261-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%; 98%
• Empirical Formula (Hill Notation): C6H3FN2

DETAILS

Sigma Aldrich - 704024

Packaging
1 g in glass bottle
250 mg in glass bottle