Dichloroacetonitrile
ALDRICH/125954 - 98%
Synonym: 2,2-
CAS Number: 3018-12-0
Empirical Formula (Hill Notation): C2HCl2N
Molecular Weight: 109.94
EC Number: 221-159-4
MDL Number: MFCD00040886
Linear Formula: Cl2CHCN
Product Type: Chemical
| assay | 98% |
| bp | 110-112 °C (lit.) |
| density | 1.369 g/mL at 25 °C (lit.) |
| form | liquid |
| InChI | 1S/C2HCl2N/c3-2(4)1-5/h2H |
| InChI key | STZZWJCGRKXEFF-UHFFFAOYSA |
| Quality Level | 100  |
| refractive index | n |
| SMILES string | ClC(Cl)C#N |
| Application: | Dichloroacetonitrile can be used as a reactant to prepare: • Chiral α, α-dichloro-β-aminonitrile • α, α-dialkyl-substituted nitriles by an alkylation reaction with trialkylboranes in the presence of phenoxide base as a base. • Halogenated pyridines via copper-catalyzed reaction with methacrolein. • α,α-dichloro-β-hydroxy nitriles by condensation reaction with aldehydes and ketones in the presence of an alkoxide base. • Selenium heterocycle derivatives via Diels–Alder cyclization with selenoaldehydes. • Dichloroacetonitrile can also be used to develop an efficient method for the extraction and determination of common volatile halogenated disinfection by-products using the static headspace technique coupled with gas chromatography-mass spectrometry. |
| Biochem/physiol Actions: | Dichloroacetonitrile is direct-acting mutagen and induces DNA strand breaks in cultured human lymphoblastic cells. It induces apoptosis or necrosis in murine macrophage cell line via reactive oxygen intermediates-mediated oxidative mechanisms of cellular damage. |
| Packaging: | 25 g in glass bottle |
| Symbol |    GHS02,GHS05,GHS07 |
| Signal word | Danger |
| Hazard statements | H226 - H302 - H314 |
| Precautionary statements | P280 - P305 + P351 + P338 - P310 |
| Hazard Codes | C |
| Risk Statements | 10-22-34 |
| Safety Statements | 26-36/37/39-45 |
| RIDADR | UN 2920 3(8) / PGII |
| WGK Germany | WGK 3 |
| Flash Point(F) | 96.8 °F - closed cup |
| Flash Point(C) | 36 °C - closed cup |
| Purity | 98% |
| bp | 110-112 °C (lit.) |
| Density | 1.369 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| UNSPSC | 12352100 |