Ozagrel Impurity 41

CAT: 1299-RM-O260767-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O260767-02Size:25 mg

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CAS Number

60682-98-6

Synonyms

Ethyl 3- (4- (bromomethyl) phenyl) acrylate

Molecular Formula

C12H13BrO2

Molecular Weight

269.14

Target Alternative Name

Ozagrel

Product Name Synonym

Ethyl 3- (4- (bromomethyl) phenyl) acrylate

Chemical Information

Ethyl 4-bromomethylcinnamate

CAS Number	60682-98-6
PubChem CID	12870366
IUPAC Name	ethyl (E)-3-[4-(bromomethyl)phenyl]prop-2-enoate
Molecular Formula	C12H13BrO2
Molecular Weight	269.13
XLogP	3.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	218

SMILES

CCOC(=O)/C=C/C1=CC=C(C=C1)CBr

InChI

InChI=1S/C12H13BrO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-8H,2,9H2,1H3/b8-7+

InChIKey

ZIRVAUOPXCOSFU-BQYQJAHWSA-N

Chemical Structure

2D Structure

CAS: 60682-98-6

CID: 12870366

Formula: C12H13BrO2

MW: 269.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	269.13
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	268.00989
Monoisotopic Mass	268.00989
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
DDA71280-01	Ozagrel impurity I
JIA33421-01	Ozagrel impurity III
AR-O01730-01	Ozagrel Impurity 2
AR-O01729-01	Ozagrel Impurity 1
AR-O08913-01	Ozagrel Impurity 1 (Bromide salt)
T6236-01	Ozagrel