CAS 27475-14-5

1 2D Structure

CAS 27475-14-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-(2-bromoacetyl)-2-phenylmethoxybenzoate

2.1.2 InChI

InChI=1S/C17H15BrO4/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3

2.1.3 InChI Key

AKWQRVIQUREMOK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=C(C=CC(=C1)C(=O)CBr)OCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 27475-14-5

2. Methyl 5-(2-bromoacetyl)-2-phenylmethoxybenzoate

3. 5-bromoacetyl-2-bensyloxybenzoic Acid Methyl Ester

4. 2-benzyloxy-5-bromoacetylbenzoic Acid Methyl Ester

5. Schembl969045

6. Dtxsid301228929

7. Cs-m1167

8. Zinc36463715

9. Methyl 2-benzyloxy-5-bromoacetylbenzoate

10. Cs-13814

11. Db-114646

12. Methyl2-(benzyloxy)-5-(2-bromoacetyl)benzoate

13. Methyl 5-(bromoacetyl)-2-(phenylmethoxy)benzoate

14. Methyl 5-(2-bromoacetyl)-2-(phenylmethoxy)benzoate

15. 2-benzyloxy-5-(2-bromoacetyl)benzoic Acid Methyl Ester

2.3 Create Date

2006-10-28

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₅BrO₄
Molecular Weight	363.2 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	362.01537 g/mol
Monoisotopic Mass	362.01537 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	379
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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