1-Nitro-2- (Pentyloxy) Benzene

CAT: 0127-OR1023420-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1023420-01Size:1 g

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CAS Number

39645-91-5

Synonyms

1-nitro-2-pentoxybenzene

Purity

98%

Smiles

CCCCCOC1=CC=CC=C1[N+](=O)[O-]

Chemical Information

2-Nitrophenyl pentyl ether

CAS Number	39645-91-5
PubChem CID	231833
IUPAC Name	1-nitro-2-pentoxybenzene
Molecular Formula	C11H15NO3
Molecular Weight	209.24
XLogP	3.5
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	191

SMILES

CCCCCOC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C11H15NO3/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,2-3,6,9H2,1H3

InChIKey

YRVCISCRAMHCFP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 39645-91-5

CID: 231833

Formula: C11H15NO3

MW: 209.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.24
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	209.10519334
Monoisotopic Mass	209.10519334
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	191
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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