2-chloroprop-2-enenitrile

• ChemBase ID: 90000
• Molecular Formular: C3H2ClN
• Molecular Mass: 87.50768
• Monoisotopic Mass: 86.98757675
• SMILES: ClC(=C)C#N
• Canonical SMILES: ClC(=C)C#N
• InChI: InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2
• InChIKey: OYUNTGBISCIYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-enenitrile
• IUPAC Traditional name: 2-propenenitrile, 2-chloro-
• Synonyms: 2-Chloroacrylonitrile; 2-Chloro-2-propenenitrile; 2-Chloro-acrylonitrile; 1-Chloro-1-cyanoethylene; NSC 511714; 2-Chloroacrylonitrile; 2-Chloroprop-2-enenitrile; 2-Chloroacrylonitrile 98%; 2-氯丙烯腈

Database IDs

• CAS Number: 920-37-6
• MDL Number: MFCD00001858
• Beilstein Number: 773744
• PubChem SID: 24892478; 162076855; 24853757
• PubChem CID: 70198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1465151
• LogD (pH = 7.4): 1.1465151
• Log P: 1.1465151
• Molar Refractivity: 21.062 cm^3
• Polarizability: 7.7447004 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Liquid
• Melting Point: -65 °C(lit.); -65°C
• Boiling Point: 88-89 °C(lit.); 88-89°C
• Flash Point: 42.8 °F; 6 °C; 6°C
• Density: 1.096; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.429; n20/D 1.429(lit.); n20/D 1.431

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Highly Flammable/Very Toxic/Corrosive/Lachrymatory
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+)
• UN Number: 3383
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 45-11-24-26/28-34-43-50
• Safety Statements: 53-26-28-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H314-H317-H330-H334-H350-H400; H225-H300-H310-H314-H330-H334-H350-H400
• GHS Precautionary statements: P201-P210-P260-P264-P273-P280
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3383 6.1/PG 1

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Grade: purum
• Impurities: ≤1% acrylonitrile
• Linear Formula: CH2=CClCN

DETAILS

Sigma Aldrich - C22369

Application
Common reagent in cycloaddition reactions.1,2
Packaging
5 g in glass bottle

Sigma Aldrich - 22990

Other Notes
A ketene equivalent. Review1