4- (Heptyloxy) benzonitrile

CAT: 0127-OR1064280-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1064280-01Size:250 mg

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CAS Number

29147-88-4

MDL Number

MFCD00143323

Purity

95%

Smiles

N#CC1=CC=C(OCCCCCCC)C=C1

Chemical Information

4-(Heptyloxy)benzonitrile

CAS Number	29147-88-4
PubChem CID	5231034
IUPAC Name	4-heptoxybenzonitrile
Molecular Formula	C14H19NO
Molecular Weight	217.31
XLogP	4.6
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	16
Formal Charge	0
Complexity	210

SMILES

CCCCCCCOC1=CC=C(C=C1)C#N

InChI

InChI=1S/C14H19NO/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10H,2-6,11H2,1H3

InChIKey

IVYYVHKDOAVYRW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29147-88-4

CID: 5231034

Formula: C14H19NO

MW: 217.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.31
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	217.146664230
Monoisotopic Mass	217.146664230
Topological Polar Surface Area	33 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	210
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
OR1060397-01	4- (Heptyloxy) butanal
OR1029131-01	4- (Heptyloxy) Benzaldehyde
OR1011548-01	4-Heptyloxy-4-Cyanobiphenyl
OR1011178-01	4- (Heptyloxy) Benzoic Acid
OR1009486-01	1-Heptyloxy-4-Nitrobenzene
OR7221-01	4- (Heptyloxy) benzeneboronic acid
OR1058512-01	1- (4- (Heptyloxy) phenyl) ethanone
PC8199	2-Fluoro-4- (heptyloxy) benzoic acid
OR1096019	4- (4-Methoxybenzoyl) benzonitrile
OR110983-01	4- (4-Formylphenoxy) benzonitrile

Catalog	Name
FDA40763-01	3- (Heptyloxy) benzaldehyde
sc-310274	3- (Heptyloxy) aniline
sc-314942	4- (Heptyloxy) -N-hexylaniline
FH61809-01	4- (Heptyloxy) benzoic acid
MBS5782764	m-Anisidine, 4-(heptyloxy)-
sc-310273	3- (Heptyloxy) -N-methylaniline
T33204-01	M-Anisidine, 4- (heptyloxy) -
sc-486846	1-Heptyloxy-4-nitrobenzene
sc-256644	4- (n-Heptyloxy) benzeneboronic acid
sc-346868	3-ethoxy-4- (heptyloxy) benzaldehyde