2-fluoropyridine-3-carbonitrile

• ChemBase ID: 19156
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1cnc(c(c1)C#N)F
• Canonical SMILES: N#Cc1cccnc1F
• InChI: InChI=1S/C6H3FN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
• InChIKey: USIDQCCXMGJOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 2-fluoropyridine-3-carbonitrile
• Synonyms: 3-Cyano-2-fluoropyridine; 2-Fluoropyridine-3-carbonitrile; 2-fluoropyridine-3-carbonitrile; 2-Fluoronicotinonitrile; 2-Fluoropyridine-3-carbonitrile; 3-Cyano-2-fluoropyridine; 2-Fluoronicotinonitrile; 3-Cyano-2-fluoropyridine; 3-氰基-2-氟吡啶

Database IDs

• CAS Number: 3939-13-7
• EC Number: 000-000-0
• MDL Number: MFCD03095082
• Beilstein Number: 386567
• PubChem SID: 160982463
• PubChem CID: 2783254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1483022
• LogD (pH = 7.4): 1.1483022
• Log P: 1.1483022
• Molar Refractivity: 30.8538 cm^3
• Polarizability: 10.980773 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 30°C; 27-30°C; 27-30°C; 28-33 °C
• Hydrophobicity(logP): 0.424

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

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

DETAILS

Sigma Aldrich - 736058

包装
1, 5 g in glass bottle