2-(6-chloropyridin-3-yl)acetonitrile

• ChemBase ID: 21398
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(ncc(c1)CC#N)Cl
• Canonical SMILES: N#CCc1ccc(nc1)Cl
• InChI: InChI=1S/C7H5ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3H2
• InChIKey: BLGUCBUETMYJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)acetonitrile
• Synonyms: 6-Chloro-3-(cyanomethyl)pyridine; (6-Chloropyridin-3-yl)acetonitrile; 2-Chloro-5-(cyanomethyl)pyridine; 6-Chloro-3-pyridylacetonitrile; 2-Chloropyridine-5-acetonitrile; 2-(6-chloropyridin-3-yl)acetonitrile; 2-Chloro-5-pyridineacetonitrile; 2-Chloropyridine-5-acetonitrile; 2-(6-Chloro-3-pyridinyl)acetonitrile

Database IDs

• CAS Number: 39891-09-3
• MDL Number: MFCD04112495
• PubChem SID: 160984705
• PubChem CID: 1475128

CALCULATED PROPERTIES

• Acid pKa: 12.713579
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2754835
• LogD (pH = 7.4): 1.2754902
• Log P: 1.2754924
• Molar Refractivity: 40.0541 cm^3
• Polarizability: 14.898857 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-48 °C; 47 - 49 °C; 50-52°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 0.864

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 734810

Packaging
5 g in glass bottle