5-Bromo-2-methoxycinnamic acid

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CAT#:0127-OR7006-01Size:1 g

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CAS Number

40803-53-0

MDL Number

MFCD00017596

Purity

97%

Smiles

COc1ccc(Br)cc1\C=C\C(=O)O

Chemical Information

trans-5-Bromo-2-methoxycinnamic acid

CAS Number	40803-53-0
PubChem CID	676162
IUPAC Name	(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
Molecular Formula	C10H9BrO3
Molecular Weight	257.08
XLogP	2.5
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	227

SMILES

COC1=C(C=C(C=C1)Br)/C=C/C(=O)O

InChI

InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+

InChIKey

QABZTGNRWBRJBO-GORDUTHDSA-N

Chemical Structure

2D Structure

CAS: 40803-53-0

CID: 676162

Formula: C10H9BrO3

MW: 257.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.08
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	255.97351
Monoisotopic Mass	255.97351
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	227
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
PC302360-01	5-Fluoro-2-methoxycinnamic acid
OR960122-01	4-Bromo-3-methoxycinnamic acid
BUP15767	2-Methoxycinnamic acid
PC408261	2-Fluoro-5-methoxycinnamic acid
OR21169-01	2-Methoxycinnamic acid
PC302270	3,5-Difluoro-2-methoxycinnamic acid
PC302204-01	4,5-Difluoro-2-methoxycinnamic acid
OR9478-01	Trans-2-Methoxycinnamic acid
PC302299-01	3-Fluoro-2-methoxycinnamic acid
PC902714	2-Fluoro-4-methoxycinnamic acid

Catalog	Name
FB67156-01	5-Bromo-2-methoxycinnamic acid
sc-237208	Trans-5-Bromo-2-methoxycinnamic acid
C7194-100	2-Methoxycinnamic acid
FB67508-01	3-Bromo-4-methoxycinnamic acid
431005-01	4-Bromo-3-methoxycinnamic acid
sc-227660	Cis-2-Methoxycinnamic acid
TN6874	Trans-2-Methoxycinnamic Acid
HY-N1386R-01	2-Methoxycinnamic acid (Standard)
HY-114506-01	Trans-2-Methoxycinnamic acid