3-Bromo-4-methoxycinnamic acid

CAT: 0926-FB67508-01Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FB67508-01Size:2 g

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CAS Number

1080-07-5

MDL Number

MFCD01848832

Smiles

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

Molecular Formula

C10H9BrO3

Molecular Weight

257.08 g/mol

Controlled

Chemical Information

3-(3-Bromo-4-methoxyphenyl)-2-propenoic acid

CAS Number	1080-07-5
PubChem CID	719754
IUPAC Name	3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid
Molecular Formula	C10H9BrO3
Molecular Weight	257.08
XLogP	2.6
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)C=CC(=O)O)Br

InChI

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

InChIKey

VTHCKJFXUYPZAO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1080-07-5

CID: 719754

Formula: C10H9BrO3

MW: 257.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.08
XLogP3	2.6
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	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FM38609-01	4-Methoxycinnamic acid
AAA94389-01	4-Methoxycinnamic acid
FE70691-01	4-Ethoxy-3-methoxycinnamic acid
FF67515-01	3-Fluoro-4-methoxycinnamic acid
FB67156-01	5-Bromo-2-methoxycinnamic acid
FM37085-01	3-Methoxycinnamic acid
FM146401-01	3,4-Methylenedioxy-5-methoxycinnamic acid
FD146395-01	3,4-Dihydroxy-5-methoxycinnamic acid
FE66333-01	2-Ethoxy-4-methoxycinnamic acid
FM67797-01	4-Methoxycinnamic acid methyl ester

Catalog	Name
OR960122-01	4-Bromo-3-methoxycinnamic acid
424335-01	3-Bromo-4-methoxycinnamic acid
AB1576	4-Methoxycinnamic acid
432161-01	4-Ethoxy-3-methoxycinnamic acid
TRC-H972690-10G	3-Hydroxy-4-methoxycinnamic Acid
OR11310-01	4-Hydroxy-3-methoxycinnamic acid
sc-267257	4-Benzyloxy-3-methoxycinnamic acid
sc-231805	3-Methoxycinnamic acid
sc-231600	3-Chloro-4-methoxycinnamic acid
sc-276982	4-Acetoxy-3-methoxycinnamic acid