Dichloroacetonitrile

CAT: 0572-TRC-D431740-25GSize: 25 gDry Ice: NoHazardous: Yes

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CAT#:0572-TRC-D431740-25GSize:25 g

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CAS Number

3018-12-0

Synonyms

Dichloroacetonitrile; Dichloromethyl cyanide; NSC 60511

Hazard Statement

Flammable liquid and vapour; UN number: UN2920; Packing Group: II

Smiles

ClC(Cl)C#N

Molecular Formula

C2 H Cl2 N

Molecular Weight

109.94

InChI

InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

Additionnal Information

IUPAC name: 2,2-dichloroacetonitrile

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Dichloroacetonitrile

Dichloroacetonitrile is an aliphatic nitrile.

CAS Number	3018-12-0
PubChem CID	18177
IUPAC Name	2,2-dichloroacetonitrile
Molecular Formula	C2HCl2N
Molecular Weight	109.94
XLogP	1.3
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	5
Formal Charge	0
Complexity	59

SMILES

C(#N)C(Cl)Cl

InChI

InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

InChIKey

STZZWJCGRKXEFF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3018-12-0

CID: 18177

Formula: C2HCl2N

MW: 109.94

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	109.94
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	108.9486044
Monoisotopic Mass	108.9486044
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	59.3
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

Alternative Products

Catalog	Name
DAA01812	Dichloroacetonitrile
S-1287	Dichloroacetonitrile - 1ML
D13240-01	Dichloroacetonitrile 95%

Dichloroacetonitrile

Chemical Information

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