1-Hexyloxy-4-nitrobenzene

CAT: 0024-sc-485942Size: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-485942Size:25 g

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CAS Number

15440-98-9

Chemical Information

Benzene, 1-(hexyloxy)-4-nitro-

CAS Number	15440-98-9
PubChem CID	84912
IUPAC Name	1-hexoxy-4-nitrobenzene
Molecular Formula	C12H17NO3
Molecular Weight	223.27
XLogP	4.6
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	16
Formal Charge	0
Complexity	195

SMILES

CCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H17NO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3

InChIKey

VLMYJULPWGTTAV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15440-98-9

CID: 84912

Formula: C12H17NO3

MW: 223.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.27
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	223.12084340
Monoisotopic Mass	223.12084340
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	195
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
sc-232280	4- (Hexyloxy) benzaldehyde
sc-314945	4- (Hexyloxy) benzohydrazide
sc-226416	4- (Hexyloxy) phenol
sc-232279	4- (Hexyloxy) aniline
sc-485120	1-Butyl-4-nitrobenzene
sc-229793	1-Iodo-4-nitrobenzene
sc-273091	1- (benzyloxy) -4-nitrobenzene
sc-349649A	4-nitrobenzene-1-carbothioamide
sc-229793B	1-Iodo-4-nitrobenzene
sc-229793A	1-Iodo-4-nitrobenzene

Catalog	Name
OR1038712	1- (Hexyloxy) -4-nitrobenzene
OR1042256-01	1,4-Bis (hexyloxy) benzene
TRC-B443754-5MG	1,4-Bis(hexyloxy)benzene
OR1023449-01	4- (Hexyloxy) Phthalonitrile
PCA32863-01	4- (Hexyloxy) benzohydrazide
OR80417-01	4- (Hexyloxy) benzaldehyde
OR1011179-01	4- (Hexyloxy) Aniline
OR89825-01	4- (Hexyloxy) phenol
FAA53555-01	1- (Ethenesulfonyl) -4-nitrobenzene
TRC-B687215-5G	1-Bromo-4-nitrobenzene