Trichloroacetonitrile

CAT: 0063-16028956-100gSize: 100 gDry Ice: NoHazardous: No

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CAT#:0063-16028956-100gSize:100 g

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CAS Number

545-06-2

Molecular Formula

Cl3CCN

Molecular Weight

144.39

Formulation

Cl3CCN

Chemical Information

Trichloroacetonitrile

Trichloroacetonitrile is an organochlorine compound and an aliphatic nitrile.

CAS Number	545-06-2
PubChem CID	11011
IUPAC Name	2,2,2-trichloroacetonitrile
Molecular Formula	C2Cl3N
Molecular Weight	144.38
XLogP	2.1
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	6
Formal Charge	0
Complexity	82

SMILES

C(#N)C(Cl)(Cl)Cl

InChI

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

InChIKey

DRUIESSIVFYOMK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 545-06-2

CID: 11011

Formula: C2Cl3N

MW: 144.38

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.38
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	142.909632
Monoisotopic Mass	142.909632
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	82.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TRC-T773900-1G	Trichloroacetonitrile
S-3579	Trichloroacetonitrile - 1ML