CAS 81972-27-2

Chemistry, 1 End Use API

Chemistry
1 End Use API

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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

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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CAS Number

81972-27-2

Intermediate Name

3-(Trichloroethenyl)benzenamine hyd...

About the Company

Omshri Labs is a privately held specialty chemicals company with corporate headquarters in Indore, Madhya...

Omshri Labs is a privately held specialty chemicals company with corporate headquarters in Indore, Madhya Pradesh. Our company is a leader in chemical technology for Active Pharmaceutical Ingredients (APIs), Intermediates, and custom batch manufacturing. We are committed to “Serve High-Quality Products” to the leading pharma companies in domestic and international markets. Our Research and Development team is highly experienced to synthesis complex and innovative products. We have strong capabilities in process chemistry and develop high quality products efficiently and cost effectively.

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