Methyl 3- (4-bromophenyl) -3-hydroxypropanoate

CAT: 0127-OR1049003-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1049003-01Size:100 mg

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CAS Number

1172591-49-9

MDL Number

MFCD34875935

Purity

95%

Smiles

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

Chemical Information

Methyl 3-(4-bromophenyl)-3-hydroxypropanoate

CAS Number	1172591-49-9
PubChem CID	19770397
IUPAC Name	methyl 3-(4-bromophenyl)-3-hydroxypropanoate
Molecular Formula	C10H11BrO3
Molecular Weight	259.10
XLogP	1.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	188

SMILES

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

InChI

InChI=1S/C10H11BrO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3

InChIKey

JYWHGRXZHFTJSZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1172591-49-9

CID: 19770397

Formula: C10H11BrO3

MW: 259.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.10
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	257.98916
Monoisotopic Mass	257.98916
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1037424-01	Methyl 3- (4-bromophenyl) -2-hydroxypropanoate
OR1036835-01	Methyl (R) -3- (4-bromophenyl) -2-hydroxypropanoate
OR1082349-01	Methyl 3- (2-bromophenyl) -3-hydroxypropanoate
OR1095769-01	Ethyl 3- (4-bromophenyl) -3-hydroxypropanoate
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OR1098465-01	Ethyl 3- (2-bromophenyl) -3-hydroxypropanoate
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