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4-Nitrophenyl valerate

CAT: 0024-sc-280458Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-280458Size:1 g
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CAS Number
1956-07-6

Chemical Information

4-Nitrophenyl valerate

structure in first source

CAS Number1956-07-6
PubChem CID532714
IUPAC Name(4-nitrophenyl) pentanoate
Molecular FormulaC11H13NO4
Molecular Weight223.22
XLogP2.9
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity241
SMILES
CCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3
InChIKey
RJQXEHRFVKJLJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitrophenyl valerate
CAS: 1956-07-6
CID: 532714
Formula: C11H13NO4
MW: 223.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight223.22
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass223.08445790
Monoisotopic Mass223.08445790
Topological Polar Surface Area72.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity241
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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