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Merck
CN

T53805

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

Key Documents

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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

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
BCCN1038
BCCL6364
BCCK7316
BCCJ6637
BCCF1453

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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)
M K Smith et al.
Teratology, 38(2), 113-120 (1988-08-01)
Trichloroacetonitrile (TCAN) is among a number of contaminants found in drinking water produced by reactions of chlorine with background organic material. Long-Evans rats were intubated with TCAN (0, 1, 7.5, 15, 35, 55 mg/kg) in a tricaprylin vehicle on gestation
Trichloroacetonitrile.
IARC monographs on the evaluation of carcinogenic risks to humans, 71 Pt 3, 1533-1537 (1999-09-07)
E L Lin et al.
Cancer letters, 62(1), 1-9 (1992-02-14)
Male Fisher 344 rats were administered 1- or 2-[14C]trichloroacetonitrile (TCAN) by oral gavage. DNA was isolated from the liver, kidneys and stomach and several protein fractions (globin, albumin and globulins) were isolated from blood. TCAN binds to both the DNA
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