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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

CAS 207226-02-6
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 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

BUILDING BLOCK

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