2,6-dichloro-5-fluoropyridine-3-carbonitrile

• ChemBase ID: 15107
• Molecular Formular: C6HCl2FN2
• Molecular Mass: 190.9899432
• Monoisotopic Mass: 189.95008162
• SMILES: c1(c(cc(c(n1)Cl)F)C#N)Cl
• Canonical SMILES: N#Cc1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H
• InChIKey: DEDKKOOGYIMMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dichloro-5-fluoropyridine-3-carbonitrile
• Synonyms: 2,6-Dichloro-3-cyano-5-fluoropyridine; 2,6-Dichloro-5-fluoro-3-nicotinonitrile; 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile; 3-Cyano-2,6-dichloro-5-fluoropyridine; 3-Cyano-2,6-dichloro-5-fluoropyridine; 2,6-Dichloro-5-fluoronicotinonitrile 97%; 2,6-Dichloro-5-fluoropyridine-3-carbonitrile; 2,6-Dichloro-3-cyano-5-fluoropyridine; 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile; 2,6-dichloro-5-fluoropyridine-3-carbonitrile; 2,6-二氯-3-氰基-5-氟吡啶; 2,6-二氯-5-氟-3-氰基吡啶; 3-氰基-2,6-二氯-5-氟吡啶; 2,6-二氯-3-氰-5-氟吡啶

Database IDs

• CAS Number: 82671-02-1
• MDL Number: MFCD01863289
• PubChem SID: 160978414; 24866297
• PubChem CID: 2733849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.402815
• LogD (pH = 7.4): 2.402815
• Log P: 2.402815
• Molar Refractivity: 41.5713 cm^3
• Polarizability: 15.087585 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C; 89-91 °C(lit.); 89-93°C; 90 - 91°C
• Hydrophobicity(logP): 1.755

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6HCl2FN2

DETAILS

Sigma Aldrich - 422169

Packaging
25 g in glass bottle