2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 13718
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1cnc(cc1)CC#N
• Canonical SMILES: N#CCc1ccccn1
• InChI: InChI=1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2
• InChIKey: UKVQBONVSSLJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(pyridin-2-yl)acetonitrile
• Synonyms: 2-Pyridylacetonitrile; 2-(Cyanomethyl)pyridine; (Pyridin-2-yl)acetonitrile; 2-Pyridylacetonitrile; 2-(pyridin-2-yl)acetonitrile; 2-(2-pyridyl)acetonitrile; 2-Pyridylacetonitrile; 2-Pyridineacetonitrile; 2-吡啶乙腈; 吡啶-2-乙腈

Database IDs

• CAS Number: 2739-97-1
• EC Number: 220-364-6
• MDL Number: MFCD00006346
• Beilstein Number: 111215
• PubChem SID: 24854814; 160977025
• PubChem CID: 75959

CALCULATED PROPERTIES

• Acid pKa: 12.306896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81827193
• LogD (pH = 7.4): 0.8368709
• Log P: 0.8371209
• Molar Refractivity: 33.816 cm^3
• Polarizability: 12.948884 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25°C; 23-25°C
• Boiling Point: 66-68°C/1mm; 76-77 °C/2 mmHg(lit.); 76-77°C/2mm; 76-78°C/2mm
• Flash Point: 201.2 °F; 93°C(199°F); 94 °C; 94°C
• Density: 1.059; 1.059 g/mL at 25 °C(lit.)
• Refractive Index: 1.5250; n20/D 1.525(lit.); n20/D 1.526

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3276; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; 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
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P302 + P350-P305 + P351 + P338-P310; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ≥95% (GC); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - 246565

Packaging
5, 25, 100 g in glass bottle