P-Heptyliodobenzene

CAT: 0127-OR1030315Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR1030315Size:1 Each

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CAS Number

131894-91-2

Synonyms

1-heptyl-4-iodobenzene

Purity

98%

Smiles

CCCCCCCC1=CC=C(C=C1)I

Chemical Information

1-Heptyl-4-iodobenzene

CAS Number	131894-91-2
PubChem CID	15001646
IUPAC Name	1-heptyl-4-iodobenzene
Molecular Formula	C13H19I
Molecular Weight	302.19
XLogP	6.7
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	6
Heavy Atom Count	14
Formal Charge	0
Complexity	125

SMILES

CCCCCCCC1=CC=C(C=C1)I

InChI

InChI=1S/C13H19I/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3

InChIKey

NHXKOPSTJPLWPK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 131894-91-2

CID: 15001646

Formula: C13H19I

MW: 302.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.19
XLogP3	6.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	6
Exact Mass	302.05315
Monoisotopic Mass	302.05315
Topological Polar Surface Area	0 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	125
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

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