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CAS 81972-27-2

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Also known as: 81972-27-2, 3-(1,2,2-trichloroethenyl)aniline;hydrochloride, 3-(1,2,2-trichlorovinyl)anilinehydrochloride, Schembl10952619, Dtxsid001002346, Mfcd09743804

Molecular Formula

C₈H₇Cl₄N

Molecular Weight

259.0 g/mol

InChI Key

RXKNTFGQXQGYDW-UHFFFAOYSA-N

CAS 81972-27-2

1 2D Structure

CAS 81972-27-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1,2,2-trichloroethenyl)aniline;hydrochloride

2.1.2 InChI

InChI=1S/C8H6Cl3N.ClH/c9-7(8(10)11)5-2-1-3-6(12)4-5;/h1-4H,12H2;1H

2.1.3 InChI Key

RXKNTFGQXQGYDW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)N)C(=C(Cl)Cl)Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 81972-27-2

2. 3-(1,2,2-trichloroethenyl)aniline;hydrochloride

3. 3-(1,2,2-trichlorovinyl)anilinehydrochloride

4. Schembl10952619

5. Dtxsid001002346

6. Mfcd09743804

7. Akos015998870

8. As-66656

9. Cs-0060405

10. 3-(1,2,2-trichlorovinyl)aniline Hcl

11. 3-(trichlorovinyl)aniline Hydrochloride

12. W17340

13. A864474

14. 3-(trichloroethenyl)aniline--hydrogen Chloride (1/1)

15. 3-(1,2,2-trichloroethenyl)aniline Hydrochloride

16. [3-(1,2,2-trichloroethenyl)phenyl]azanium Chloride;ac1nx4r8;ag-h-28587;

2.3 Create Date

2012-11-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₇Cl₄N
Molecular Weight	259.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	258.930310 g/mol
Monoisotopic Mass	256.933260 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	187
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	2

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