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Athena Athena

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CAS 207226-02-6 manufacturers and suppliers on PharmaCompass

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4CH-012331
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

4CH-012331

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 Weight 153.61 g/mol
Molecular Formula C8H8ClN
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass153.0345270 g/mol
Monoisotopic Mass153.0345270 g/mol
Topological Polar Surface Area26 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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