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

• ChemBase ID: 63515
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1(cccnc1Cl)CC#N
• Canonical SMILES: Clc1ncccc1CC#N
• InChI: InChI=1S/C7H5ClN2/c8-7-6(3-4-9)2-1-5-10-7/h1-2,5H,3H2
• InChIKey: DMWOJKQPJYWCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(2-chloropyridin-3-yl)acetonitrile
• Synonyms: (2-Chloropyridin-3-yl)acetonitrile; 2-(2-chloropyridin-3-yl)acetonitrile; (2-Chloro-pyridin-3-yl)-acetonitrile; 2-Chloro-3-pyridineacetonitrile; 2-Chloro-3-(cyanomethyl)pyridine; (2-Chloropyridin-3-yl)acetonitrile 95+%

Database IDs

• CAS Number: 101012-32-2
• MDL Number: MFCD09923767
• PubChem SID: 162029254
• PubChem CID: 14739543

CALCULATED PROPERTIES

• Acid pKa: 11.846116
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2754812
• LogD (pH = 7.4): 1.2754767
• Log P: 1.2754924
• Molar Refractivity: 40.0541 cm^3
• Polarizability: 14.902953 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.864

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%