3,5-dichloropyridine-4-carbonitrile

• ChemBase ID: 45250
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1c(c(c(cn1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-5-2-10-3-6(8)4(5)1-9/h2-3H
• InChIKey: MUHBRCUFWMUBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridine-4-carbonitrile
• IUPAC Traditional name: 3,5-dichloropyridine-4-carbonitrile
• Synonyms: 4-Cyano-3,5-dichloropyridine; 3,5-Dichloro-4-pyridinecarbonitrile; 3,5-Dichloroisonicotinonitrile; 3,5-二氯-4-氰基吡啶

Database IDs

• CAS Number: 153463-65-1
• MDL Number: MFCD00104651
• PubChem SID: 162050013; 24883322
• PubChem CID: 11137599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8197589
• LogD (pH = 7.4): 1.8197589
• Log P: 1.8197589
• Molar Refractivity: 39.2323 cm^3
• Polarizability: 15.162939 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl2N2

DETAILS

Sigma Aldrich - 644196

Packaging
1, 5 g in glass bottle