4-Bromo-3-iodocinnamic acid

CAT: 0127-OR400501Size: 1 EachDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR400501Size:1 Each

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1262015-00-8

MDL Number

MFCD18391686

Purity

=95%

Smiles

OC(=O)\C=C\c1ccc(Br)c(I)c1

Chemical Information

4-Bromo-3-iodocinnamic acid

CAS Number	1262015-00-8
PubChem CID	99769969
IUPAC Name	(E)-3-(4-bromo-3-iodophenyl)prop-2-enoic acid
Molecular Formula	C9H6BrIO2
Molecular Weight	352.95
XLogP	3.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	218

SMILES

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

InChI

InChI=1S/C9H6BrIO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChIKey

UCZKONYPZSCUOZ-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 1262015-00-8

CID: 99769969

Formula: C9H6BrIO2

MW: 352.95

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.95
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	351.85959
Monoisotopic Mass	351.85959
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	218
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
OR400528	2-Bromo-3-iodocinnamic acid
OR1026298-01	4-Iodocinnamic Acid
OR311057-01	4-Iodocinnamic acid
OR960122-01	4-Bromo-3-methoxycinnamic acid
PC412252-01	3-Bromo-4-fluorobenzeneboronic acid
OR70320-01	3-Bromo-4-cyclopropylbenzoic acid
PC2441-01	3-Bromo-4-fluorophenylacetic acid
OR90441-01	3-Bromo-4-isopropoxybenzoic acid
OR8176-01	4-Bromo-3-nitrobenzoic acid
OR75522-01	4-Bromo-3-ethoxybenzoic acid

Catalog	Name
FI68045-01	4-Iodocinnamic acid
FB67901-01	3-Bromo-4-hydroxycinnamic acid
FB67726-01	4-Bromo-3-fluorocinnamic acid
T7454-01	4-Bromo-3-hydroxybenzoic acid
430974-01	4-Bromo-3-ethylbenzoic Acid
431036-01	4-Bromo-3-nitrobenzoic acid
430997-01	4-Bromo-3-iodobenzoic acid
424329-01	3-Bromo-4-isopropylbenzoic acid
424324-01	3-Bromo-4-iodobenzoic acid
424320-01	3-Bromo-4-hydroxybenzoic acid