4-Iodocinnamic acid

CAT: 0926-FI68045-03Size: 5000 mgDry Ice: NoHazardous: No

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CAT#:0926-FI68045-03Size:5000 mg

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CAS Number

34633-09-5

Synonyms

3- (4-Iodophenyl) prop-2-enoic acid;3- (4-Iodophenyl) acrylic acid

MDL Number

MFCD00046553

Smiles

C1=CC (=CC=C1/C=C/C (=O) O) I

Molecular Formula

C9H7IO2

Molecular Weight

274.06 g/mol

Controlled

Chemical Information

4-Iodocinnamic acid

CAS Number	34633-09-5
PubChem CID	3599788
IUPAC Name	3-(4-iodophenyl)prop-2-enoic acid
Molecular Formula	C9H7IO2
Molecular Weight	274.05
XLogP	2.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	181

SMILES

C1=CC(=CC=C1C=CC(=O)O)I

InChI

InChI=1S/C9H7IO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)

InChIKey

NIDLJAPEZBFHGP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 34633-09-5

CID: 3599788

Formula: C9H7IO2

MW: 274.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	274.05
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	273.94908
Monoisotopic Mass	273.94908
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	181
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
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Catalog	Name
OR1026298-01	4-Iodocinnamic Acid
OR400501	4-Bromo-3-iodocinnamic acid
OR400528	2-Bromo-3-iodocinnamic acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
sc-277680	4,4,4-Trichlorobutyric acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
sc-262191	4,4,4-Trifluorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid