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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 Weight 259.0 g/mol
Molecular Formula C8H7Cl4N
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass258.930310 g/mol
Monoisotopic Mass256.933260 g/mol
Topological Polar Surface Area26 Ų
Heavy Atom Count13
Formal Charge0
Complexity187
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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