4-Iodocinnamic acid

CAT: 0127-OR311057-03Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR311057-03Size:5 g

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CAS Number

113641-76-2

MDL Number

MFCD00046553

Purity

97%

Smiles

OC(=O)\C=C\c1ccc(I)cc1

Storage Conditions

Store at 2-8°C

Chemical Information

3-(4-Iodophenyl)acrylic acid

CAS Number	113641-76-2
PubChem CID	5871757
IUPAC Name	(E)-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=C1/C=C/C(=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)/b6-3+

InChIKey

NIDLJAPEZBFHGP-ZZXKWVIFSA-N

Chemical Structure

2D Structure

CAS: 113641-76-2

CID: 5871757

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	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR400501	4-Bromo-3-iodocinnamic acid
OR400528	2-Bromo-3-iodocinnamic acid
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OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid
OR91009-01	4,4',4''-Phosphoryltribenzoic acid
OR1078760-01	4,4'-Isopropylidenediphenoxyacetic Acid
OR1030844-01	4,4’-Disulfanediyldibutanoic Acid

Catalog	Name
FI68045-01	4-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
sc-262191	4,4,4-Trifluorobutyric acid
FN31014-01	4,4',4''-Nitrilotribenzoic acid
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid
433558-01	4,4'-Biphenyldiboronic acid
009528	4,4-Difluorocyclohexanecarboxylic Acid