CAS 872509-56-3

1 2D Structure

CAS 872509-56-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-dichloro-3,5-dimethoxyaniline

2.1.2 InChI

InChI=1S/C8H9Cl2NO2/c1-12-4-3-5(13-2)7(10)8(11)6(4)9/h3H,11H2,1-2H3

2.1.3 InChI Key

LCQFHEIDCMPNAN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C(=C1Cl)N)Cl)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 872509-56-3

2. Mfcd21648506

3. 2,6-dichloro-3,5-dimethoxybenzenamine

4. Benzenamine, 2,6-dichloro-3,5-dimethoxy-

5. Schembl159064

6. Amy16775

7. Bcp20519

8. Cs-b0775

9. Xjb50956

10. 2,6-dichloro-3,5-dimethoxy-anilin

11. Zinc94568764

12. 2,6-dichloro-3,5-dimethoxy-aniline

13. Akos017343640

14. Ds-7465

15. Sb23249

16. 2,6-dichloro-3,5-dimethoxy-phenylamine

17. Sy105511

18. A862701

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₈H₉Cl₂NO₂
Molecular Weight	222.07 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	221.0010339 g/mol
Monoisotopic Mass	221.0010339 g/mol
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	154
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	1

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