3-fluoropyridine-2-carbonitrile

• ChemBase ID: 29954
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1(c(cccn1)F)C#N
• Canonical SMILES: N#Cc1ncccc1F
• InChI: InChI=1S/C6H3FN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
• InChIKey: VZFPSCNTFBJZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 3-fluoropyridine-2-carbonitrile
• Synonyms: 2-Cyano-3-fluoropyridine; 3-fluoro-2-pyridinecarbonitrile; 3-Fluoropicolinonitrile; 3-Fluoropyridine-2-carbonitrile; 2-Cyano-3-fluoropyridine; 3-Fluoropicolinonitrile; 2-Cyano-3-fluoropyridine; 3-Fluoropyridine-2-carbonitrile 97%; 3-Fluoro-2-pyridinecarbonitrile; 2-氰基-3-氟吡啶; 3-氟-2-吡啶甲腈; 2-氰基-3-氟吡啶

Database IDs

• CAS Number: 97509-75-6
• MDL Number: MFCD06797501
• PubChem SID: 160993261
• PubChem CID: 7060408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1402217
• LogD (pH = 7.4): 1.1402218
• Log P: 1.1402218
• Molar Refractivity: 29.4671 cm^3
• Polarizability: 10.985563 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; 27-32 °C; 27-32°C
• Boiling Point: 120-125°C/17mm
• Flash Point: >100°C; 104 °C; 219.2 °F

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 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

Product Information

• Purity: 95%; 96%; 97+%; 98%
• Empirical Formula (Hill Notation): C6H3FN2

DETAILS

Sigma Aldrich - 697109

Packaging
1, 5 g in glass bottle