CAS 2536-35-8

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Also known as: 2536-35-8, 16-bromo-hexadecanecarboxylic acid, 16-bromo-hexadecanoic acid, Hexadecanoic acid, 16-bromo-, 16-bromohexadecanoicacid, Mfcd00040779

Molecular Formula

C₁₆H₃₁BrO₂

Molecular Weight

335.32 g/mol

InChI Key

PFNCOYVEMJYEED-UHFFFAOYSA-N

1 2D Structure

CAS 2536-35-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

16-bromohexadecanoic acid

2.1.2 InChI

InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)

2.1.3 InChI Key

PFNCOYVEMJYEED-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCCCCCC(=O)O)CCCCCCCBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2536-35-8

2. 16-bromo-hexadecanecarboxylic Acid

3. 16-bromo-hexadecanoic Acid

4. Hexadecanoic Acid, 16-bromo-

5. 16-bromohexadecanoicacid

6. Mfcd00040779

7. 16bromohexadecanoic Acid

8. 16-bromohexadecanoic Acid #

9. Schembl306910

10. Dtxsid40347345

11. Amy37961

12. Zinc4293875

13. 16-bromohexadecanoic Acid, >=99%

14. Lmfa01090010

15. Akos015892777

16. Gs-6704

17. Sy122174

18. Db-046680

19. Cs-0091012

20. Ft-0634348

21. 16-bromohexadecanoic Acid, Technical Grade, 85%

22. 536b358

23. A817815

24. J-015956

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₃₁BrO₂
Molecular Weight	335.32 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	15
Exact Mass	334.15074 g/mol
Monoisotopic Mass	334.15074 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	195
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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