3,5-dichloropyridine-2-carbonitrile

• ChemBase ID: 13680
• Molecular Formular: C6H2Cl2N2
• Molecular Mass: 172.99948
• Monoisotopic Mass: 171.95950343
• SMILES: c1(c(cc(cn1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1ncc(cc1Cl)Cl
• InChI: InChI=1S/C6H2Cl2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
• InChIKey: ATUOLSDAAPMVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridine-2-carbonitrile
• IUPAC Traditional name: 3,5-dichloropyridine-2-carbonitrile
• Synonyms: 3,5-Dichloro-2-cyanopyridine; 3,5-Dichloropicolinonitrile; 3,5-Dichloro-2-cyanopyridine; 2-Cyano-3,5-dichloropyridine; 3,5-Dichloropyridine-2-carbonitrile; 3,5-Dichloro-2-cyanopyridine; 3,5-Dichloropyridine-2-carbonitrile; 2-Cyano-3,5-dichloropyridine; 3,5-二氯-2-氰基吡啶

Database IDs

• CAS Number: 85331-33-5
• EC Number: 000-000-0
• MDL Number: MFCD03788758
• Beilstein Number: 4390101
• PubChem SID: 160976987
• PubChem CID: 2769699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2056093
• LogD (pH = 7.4): 2.2056093
• Log P: 2.2056093
• Molar Refractivity: 38.8603 cm^3
• Polarizability: 15.15069 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C; 101-103°C; 98-103 °C; 99-103°C
• Hydrophobicity(logP): 1.778

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H2Cl2N2

DETAILS

Sigma Aldrich - 736074

Packaging
1, 5 g in glass bottle