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CHEMISTRY

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Chemistry

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Also known as: 36919-03-6, Methyl (2,3,4,5,6-pentafluorophenyl) carbonate, Carbonic acid, methyl pentafluorophenyl ester, Methyl (perfluorophenyl) carbonate, Methylpentafluorophenylcarbonate, Schembl1401584

Molecular Formula

C₈H₃F₅O₃

Molecular Weight

242.10 g/mol

InChI Key

HGYOVHMDBHQLOE-UHFFFAOYSA-N

CAS 36919-03-6

1 2D Structure

CAS 36919-03-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2,3,4,5,6-pentafluorophenyl) carbonate

2.1.2 InChI

InChI=1S/C8H3F5O3/c1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13/h1H3

2.1.3 InChI Key

HGYOVHMDBHQLOE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)OC1=C(C(=C(C(=C1F)F)F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 36919-03-6

2. Methyl (2,3,4,5,6-pentafluorophenyl) Carbonate

3. Carbonic Acid, Methyl Pentafluorophenyl Ester

4. Methyl (perfluorophenyl) Carbonate

5. Methylpentafluorophenylcarbonate

6. Schembl1401584

7. Pentafluorophenyl Methyl Carbonate

8. Dtxsid90557159

9. (pentafluorophenoxy)(methoxy) Ketone

10. Mfcd01075723

11. Akos025213713

12. Zinc100028766

13. As-42398

14. Carbonic Acid Methyl Pentafluorophenyl Ester

15. Cs-0150672

16. Ft-0628775

17. M2594

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₈H₃F₅O₃
Molecular Weight	242.10 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	242.00023476 g/mol
Monoisotopic Mass	242.00023476 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	248
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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