4-bromo-3-ethoxymethyl-benzoic acid ethyl ester

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Also known as: 948349-66-4, 4-bromo-3-ethoxymethyl-benzoic acid ethyl ester, Schembl534985, Ggiiwtiyjxdcqu-uhfffaoysa-n, Amy38135, Mfcd26387392

Molecular Formula

C₁₂H₁₅BrO₃

Molecular Weight

287.15 g/mol

InChI Key

GGIIWTIYJXDCQU-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-bromo-3-(ethoxymethyl)benzoate

2.1.2 InChI

InChI=1S/C12H15BrO3/c1-3-15-8-10-7-9(5-6-11(10)13)12(14)16-4-2/h5-7H,3-4,8H2,1-2H3

2.1.3 InChI Key

GGIIWTIYJXDCQU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOCC1=C(C=CC(=C1)C(=O)OCC)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 948349-66-4

2. 4-bromo-3-ethoxymethyl-benzoic Acid Ethyl Ester

3. Schembl534985

4. Ggiiwtiyjxdcqu-uhfffaoysa-n

5. Amy38135

6. Mfcd26387392

7. Sy347136

8. Db-367504

9. Cs-0530991

10. 4-bromo-3-ethoxymethylbenzoic Acid Ethyl Ester

11. F88925

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅BrO₃
Molecular Weight	287.15 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	35.5
Heavy Atom Count	16
Formal Charge	0
Complexity	220
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