1- (4-Nitrophenoxy) propan-2-one

CAT: 0127-OR1033387-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1033387-01Size:100 mg

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CAS Number

6698-72-2

Purity

98%

Smiles

CC(=O)COC1=CC=C(C=C1)[N+](=O)[O-]

Chemical Information

1-(4-Nitrophenoxy)propan-2-one

CAS Number	6698-72-2
PubChem CID	308507
IUPAC Name	1-(4-nitrophenoxy)propan-2-one
Molecular Formula	C9H9NO4
Molecular Weight	195.17
XLogP	0.9
Topological Polar Surface Area	72.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	215

SMILES

CC(=O)COC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C9H9NO4/c1-7(11)6-14-9-4-2-8(3-5-9)10(12)13/h2-5H,6H2,1H3

InChIKey

BTPOVNGEGQQHIV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6698-72-2

CID: 308507

Formula: C9H9NO4

MW: 195.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.17
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	195.05315777
Monoisotopic Mass	195.05315777
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	215
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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