3-iodo-2,4-dimethylphenol

CAT: 0127-OR1097259-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1097259-01Size:250 mg

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CAS Number

1806390-09-9

MDL Number

MFCD28794909

Purity

97%

Smiles

C1 (ccc (c (c1I) C) O) C

Chemical Information

3-Iodo-2,4-dimethylphenol

CAS Number	1806390-09-9
PubChem CID	54002385
IUPAC Name	3-iodo-2,4-dimethylphenol
Molecular Formula	C8H9IO
Molecular Weight	248.06
XLogP	2.9
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	116

SMILES

CC1=C(C(=C(C=C1)O)C)I

InChI

InChI=1S/C8H9IO/c1-5-3-4-7(10)6(2)8(5)9/h3-4,10H,1-2H3

InChIKey

GLSLOBBGQYNHIR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1806390-09-9

CID: 54002385

Formula: C8H9IO

MW: 248.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.06
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	247.96981
Monoisotopic Mass	247.96981
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	116
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