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Acetic Acid, 2,4-dibromophenyl Ester

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CHEMISTRY

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Also known as: 2,4-dibromophenol acetate, 36914-79-1, (2,4-dibromophenyl) acetate, Phenol, 2,4-dibromo-, acetate, Phenol, 2,4-dibromo-, 1-acetate, 2,4-dibromophenyl acetate #

Molecular Formula

C₈H₆Br₂O₂

Molecular Weight

293.94 g/mol

InChI Key

RXBCSBQMWRLETO-UHFFFAOYSA-N

CAS 36914-79-1

1 2D Structure

CAS 36914-79-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,4-dibromophenyl) acetate

2.1.2 InChI

InChI=1S/C8H6Br2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3

2.1.3 InChI Key

RXBCSBQMWRLETO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=C(C=C(C=C1)Br)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2,4-dibromophenol Acetate

2. 36914-79-1

3. (2,4-dibromophenyl) Acetate

4. Phenol, 2,4-dibromo-, Acetate

5. Phenol, 2,4-dibromo-, 1-acetate

6. 2,4-dibromophenyl Acetate #

7. Schembl4314746

8. Dtxsid60958114

9. Amy39886

10. Zinc5166839

11. Acetic Acid, 2,4-dibromophenyl Ester

12. Ft-0666515

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₆Br₂O₂
Molecular Weight	293.94 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	293.87141 g/mol
Monoisotopic Mass	291.87345 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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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