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Also known as: 27475-14-5, Methyl 5-(2-bromoacetyl)-2-phenylmethoxybenzoate, 5-bromoacetyl-2-bensyloxybenzoic acid methyl ester, 2-benzyloxy-5-bromoacetylbenzoic acid methyl ester, Schembl969045, Dtxsid301228929
Molecular Formula
C17H15BrO4
Molecular Weight
363.2  g/mol
InChI Key
AKWQRVIQUREMOK-UHFFFAOYSA-N

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 Weight 363.2 g/mol
Molecular Formula C17H15BrO4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass362.01537 g/mol
Monoisotopic Mass362.01537 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity379
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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