CAS 207226-02-6

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2 End Use APIs
23 Related Intermediates

Chemistry

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Also known as: 207226-02-6, 3-ethynylbenzenamine hydrochloride, 3-ethynylaniline hcl, Benzenamine, 3-ethynyl-, hydrochloride, 3-ethynylaniline;hydrochloride, Benzenamine, 3-ethynyl-, hydrochloride (1:1)

Molecular Formula

C₈H₈ClN

Molecular Weight

153.61 g/mol

InChI Key

CUNYDQJCQAWKLK-UHFFFAOYSA-N

FDA UNII

N854PSB3VU

1 2D Structure

CAS 207226-02-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-ethynylaniline;hydrochloride

2.1.2 InChI

InChI=1S/C8H7N.ClH/c1-2-7-4-3-5-8(9)6-7;/h1,3-6H,9H2;1H

2.1.3 InChI Key

CUNYDQJCQAWKLK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C#CC1=CC(=CC=C1)N.Cl

2.2 Other Identifiers

2.2.1 UNII

N854PSB3VU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 207226-02-6

2. 3-ethynylbenzenamine Hydrochloride

3. 3-ethynylaniline Hcl

4. Benzenamine, 3-ethynyl-, Hydrochloride

5. 3-ethynylaniline;hydrochloride

6. Benzenamine, 3-ethynyl-, Hydrochloride (1:1)

7. N854psb3vu

8. Mfcd12913913

9. 3-aminophenylacetylene Hcl

10. 3-ethynylaniline,hydrochloride

11. 3-ethynylanilinehydrochloride

12. 3-aminophenylacetylene Hydrochloride

13. 3-ethynylbenzenamine Hcl

14. Unii-n854psb3vu

15. Schembl1507576

16. Dtxsid70596526

17. Amy14292

18. Bcp09426

19. Akos015890563

20. Cs-w006161

21. Ds-5694

22. Fd16021

23. Ac-29720

24. Sy046492

25. 3-ethynylaniline--hydrogen Chloride (1/1)

26. A879477

27. J-013610

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₈H₈ClN
Molecular Weight	153.61 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	153.0345270 g/mol
Monoisotopic Mass	153.0345270 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	131
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