2-(pyridin-3-yl)acetonitrile

• ChemBase ID: 37486
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1cncc(c1)CC#N
• Canonical SMILES: N#CCc1cccnc1
• InChI: InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
• InChIKey: OIPHWUPMXHQWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(pyridin-3-yl)acetonitrile
• Synonyms: Pyridin-3-ylacetonitrile; 3-Pyridineacetonitrile; 3-Pyridylacetonitrile; 3-PYRIDYLACETONITRILE; Pyridine-3-acetonitrile; 3-Pyridylacetonitrile; 3-Pyridineacetonitrile; 2-(pyridin-3-yl)acetonitrile; 3-吡啶乙腈; 3-吡啶基乙腈; 吡啶-3-乙腈

Database IDs

• CAS Number: 6443-85-2
• EC Number: 229-241-1
• MDL Number: MFCD00006406
• Beilstein Number: 111292
• PubChem SID: 161000793; 24888060; 24898782
• PubChem CID: 80923

CALCULATED PROPERTIES

• Acid pKa: 12.916755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37737748
• LogD (pH = 7.4): 0.45023265
• Log P: 0.45127055
• Molar Refractivity: 34.188 cm^3
• Polarizability: 12.948045 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: very deep yellow
• Boiling Point: 101-109 °C/1.5 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.108; 1.108 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.529; n20/D 1.529(lit.)
• Hydrophobicity(logP): 0.067

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

MP Biomedicals - 05218234

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P66009

Packaging
5, 25 g in glass bottle