2,2-dichloroacetonitrile

• ChemBase ID: 78494
• Molecular Formular: C2HCl2N
• Molecular Mass: 109.94204
• Monoisotopic Mass: 108.9486044
• SMILES: ClC(C#N)Cl
• Canonical SMILES: ClC(C#N)Cl
• InChI: InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
• InChIKey: STZZWJCGRKXEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroacetonitrile
• IUPAC Traditional name: dichloroacetonitrile
• Synonyms: Dichloroacetonitrile; Dichloroacetonitrile; 二氯乙腈

Database IDs

• CAS Number: 3018-12-0
• EC Number: 221-159-4
• MDL Number: MFCD00040886
• Beilstein Number: 1739029
• PubChem SID: 24862003; 24847689; 24867908; 162043260
• PubChem CID: 18177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1161314
• LogD (pH = 7.4): 1.1161314
• Log P: 1.1161314
• Molar Refractivity: 21.5988 cm^3
• Polarizability: 8.143496 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112 °C(lit.); 110-112°C; 112-114°C
• Flash Point: 35 °C; 35°C(95°F); 36 °C; 95 °F; 96.8 °F
• Density: 1.369; 1.369 g/mL at 25 °C(lit.)
• Refractive Index: 1.4405; n20/D 1.44(lit.); n20/D 1.441

Safety Information

• RTECS: AL8465000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-22-34; 10-22-34-68-63; R:22
• Safety Statements: 26-36/37/39-45; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314; H314-H318-H226-H341-H361-H302
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: ≥99.5% (GC); 97%; 98%; 98+%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: Cl2CHCN

DETAILS

MP Biomedicals - 05214128

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 125954

Packaging
25 g in glass bottle

REFERENCES

• Undergoes alkylation with triethylborane using the hindered base potassium 2,6-di-tert-butylphenoxide (from 2,6-Di-tert-butylphenol, A17244): J. Am. Chem. Soc., 92, 5790 (1970).