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T53805

Sigma-Aldrich

Trichloroacetonitrile

98%

Synonym(s):

Trichlorocyanomethane, Tritox

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About This Item

Linear Formula:
Cl3CCN
CAS Number:
545-06-2
Molecular Weight:
144.39
Beilstein:
605572
EC Number:
208-885-7
MDL number:
MFCD00001842
UNSPSC Code:
12352117
PubChem Substance ID:
24900271
NACRES:
NA.22

vapor pressure

58 mmHg ( 20 °C)

Quality Level

200

Assay

98%

refractive index

n20/D 1.441 (lit.)

bp

83-84 °C (lit.)

density

1.44 g/mL at 25 °C (lit.)

SMILES string

ClC(Cl)(Cl)C#N

InChI

1S/C2Cl3N/c3-2(4,5)1-6

InChI key

DRUIESSIVFYOMK-UHFFFAOYSA-N

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Application

Employed in a synthesis of trichloroacetimidates by DBU catalyzed addition of allylic alcohols and the subsequent study of the MOM catalyzed aza-Claisen rearrangement. Also used to prepare bistrichloroacetimidates from diols leading to dihyrooxazines via acid catalyzed cyclization.

Pictograms

Skull and crossbonesEnvironment
GHS06,GHS09

Signal Word

Danger

Hazard Statements

H301 + H311 + H331,H411

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Aquatic Chronic 2

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

165.2 °F

Flash Point(C)

74 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
BCCF1453
BCCB5307
WXBC7713V
WXBC7301V
WXBC5207V

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Christophe Rondot et al.
Organic letters, 9(2), 247-250 (2007-01-16)
An efficient synthesis of chiral dihydrooxazines (2) from 1-aryl-2-amino-propane-1,3-diols (1) via the corresponding bistrichloroacetimidate intermediates has been developed. In this transformation, one trichloroacetimidate acts as a leaving group and the other acts as a nucleophile. The cyclization proceeds through an
Tetrahedron, 63, 2123-2123 (2007)
Hua Zhang et al.
Journal of environmental sciences (China), 21(1), 54-61 (2009-05-01)
Dissolved organic matter (DOM) has been identified as precursor for disinfection by-products (DBPs) formation during chlorination. Recently, it has been demonstrated that the characteristics of DOM influence the DBPs formation mechanism. A study was, therefore, initiated to investigate the effects
S A Christ et al.
Journal of toxicology and environmental health, 47(3), 233-247 (1996-02-23)
Trichloroacetonitrile (TCAN) is a by-product of the chlorine disinfection of water containing natural organic material. When administered by gavage to pregnant Long-Evans rats in a medium-chain triglyceride vehicle, tricaprylin oil (Tricap), at a volume of 10 ml/kg, TCAN induced fetal
Trichloroacetonitrile.
IARC monographs on the evaluation of carcinogenic risks to humans, 71 Pt 3, 1533-1537 (1999-09-07)
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