4- (4-Hydroxy-3-iodophenyl) benzonitrile

CAT: 0127-OR303086-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR303086-01Size:250 mg

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CAS Number

460746-47-8

MDL Number

MFCD06796628

Purity

95%

Smiles

Oc1ccc(cc1I)c2ccc(cc2)C#N

Chemical Information

4-(4-Hydroxy-3-iodophenyl)benzonitrile

CAS Number	460746-47-8
PubChem CID	10358676
IUPAC Name	4-(4-hydroxy-3-iodophenyl)benzonitrile
Molecular Formula	C13H8INO
Molecular Weight	321.11
XLogP	3.6
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	277

SMILES

C1=CC(=CC=C1C#N)C2=CC(=C(C=C2)O)I

InChI

InChI=1S/C13H8INO/c14-12-7-11(5-6-13(12)16)10-3-1-9(8-15)2-4-10/h1-7,16H

InChIKey

GGJLASJZXUIMAG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 460746-47-8

CID: 10358676

Formula: C13H8INO

MW: 321.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	321.11
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	320.96506
Monoisotopic Mass	320.96506
Topological Polar Surface Area	44 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	277
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC906689-01	3-Hydroxy-4- (trifluoromethyl) benzonitrile
PC10355-01	4-Hydroxy-3- (trifluoromethyl) benzonitrile
OR957527	3-Hydroxy-4-propoxy-benzonitrile
OR345595-01	3-Hydroxy-4-methoxy benzonitrile
OR949984	4-Hydroxy-3- (methylamino) benzonitrile
OR1033875-01	3-Hydroxy-4- (hydroxymethyl) benzonitrile
PC101074	4-Hydroxy-3- (trifluoromethoxy) benzonitrile
OR1101191	1- (3-hydroxy-4-iodophenyl) ethanone
OR1055894	2- (4-Hydroxy-3-iodophenyl) acetic acid
PC1011775-01	4-fluoro-3- ((4-fluorophenyl) (hydroxy) methyl) benzonitrile

Catalog	Name
432625-01	4-Hydroxy-3- (trifluoromethyl) benzonitrile
GEB00250	3-Hydroxy-4- (trifluoromethyl) benzonitrile
abx180495-01	4-Amino-3-hydroxy-benzonitrile
H977560	4-Hydroxy-3-(trifluoromethyl)benzonitrile
AR-C03699-01	4- (4-hydroxy-3- (hydroxymethyl) phenoxy) benzonitrile
429811-01	4-[ (3-Fluorophenyl) (hydroxy) methyl]benzonitrile
WBA05754-01	4-Hydroxy-3- (propan-2-yl) benzonitrile
sc-494963	4-[ (2-Hydroxy-3-methoxybenzyl) amino]benzonitrile
FH42036-01	2-Hydroxy-4-methyl-benzonitrile
sc-482424	4-Hydroxy-2- (trifluoromethyl) benzonitrile