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CAS 4102-53-8

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CHEMISTRY

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Chemistry

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Also known as: 4102-53-8, 2,6-dimethyl-4-iodoaniline, Benzenamine, 4-iodo-2,6-dimethyl-, 4-iodo-2,6-dimethylbenzenamine, Mfcd08061611, Nsc-128900

Molecular Formula

C₈H₁₀IN

Molecular Weight

247.08 g/mol

InChI Key

BJJSUOOEBCCLNY-UHFFFAOYSA-N

FDA UNII

DBC8AYX76Q

CAS 4102-53-8

1 2D Structure

CAS 4102-53-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-iodo-2,6-dimethylaniline

2.1.2 InChI

InChI=1S/C8H10IN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3

2.1.3 InChI Key

BJJSUOOEBCCLNY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1N)C)I

2.2 Other Identifiers

2.2.1 UNII

DBC8AYX76Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4102-53-8

2. 2,6-dimethyl-4-iodoaniline

3. Benzenamine, 4-iodo-2,6-dimethyl-

4. 4-iodo-2,6-dimethylbenzenamine

5. Mfcd08061611

6. Nsc-128900

7. Nsc128900

8. Dbc8ayx76q

9. 2,6-xylidine, 4-iodo-

10. Schembl106150

11. 4-iodo-2,6-dimethyl Benzenamine

12. Dtxsid00299250

13. Cs-m3088

14. Akos015889977

15. Ac-1378

16. Nsc 128900

17. As-17338

18. Sy035113

19. Db-024418

20. A825404

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀IN
Molecular Weight	247.08 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26
Heavy Atom Count	10
Formal Charge	0
Complexity	104
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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