CAS 873055-58-4

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BUILDING BLOCK

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1 End Use APIs
5 Related Intermediates

Chemistry

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Also known as: 873055-58-4, 5-amino-2,4-ditert-butylphenol, 5-amino-2,4-di-tert-butyl-phenol, Phenol, 5-amino-2,4-bis(1,1-dimethylethyl)-, 8vr88q6fav, 5-amino-2,4-di-tert-butyl phenol

Molecular Formula

C₁₄H₂₃NO

Molecular Weight

221.34 g/mol

InChI Key

BKSDHPHOWDUJNB-UHFFFAOYSA-N

FDA UNII

8VR88Q6FAV

1 2D Structure

CAS 873055-58-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2,4-ditert-butylphenol

2.1.2 InChI

InChI=1S/C14H23NO/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7-8,16H,15H2,1-6H3

2.1.3 InChI Key

BKSDHPHOWDUJNB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC(=C(C=C1N)O)C(C)(C)C

2.2 Other Identifiers

2.2.1 UNII

8VR88Q6FAV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 873055-58-4

2. 5-amino-2,4-ditert-butylphenol

3. 5-amino-2,4-di-tert-butyl-phenol

4. Phenol, 5-amino-2,4-bis(1,1-dimethylethyl)-

5. 8vr88q6fav

6. 5-amino-2,4-di-tert-butyl Phenol

7. 5-amino-2,4-bis(1,1-dimethylethyl)phenol

8. Unii-8vr88q6fav

9. Schembl396873

10. Dtxsid40657693

11. Amy40455

12. Bcp11758

13. Yjb05558

14. Mfcd11052607

15. Sb17738

16. As-41569

17. Cs-0009369

18. Ec-000.2110

19. A862684

2.4 Create Date

2009-08-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₃NO
Molecular Weight	221.34 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.2
Heavy Atom Count	16
Formal Charge	0
Complexity	236
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