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4-Nitrophenyl Butyrate

CAT: 0127-OR1011633-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1011633-01Size:250 mg
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CAS Number
2635-84-9
Purity
97%
Smiles
CCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
Storage Conditions
Store at -20°C

Chemical Information

4-Nitrophenyl butyrate

P-nitrophenyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a C-nitro compound and a butyrate ester. It is functionally related to a 4-nitrophenol.

CAS Number2635-84-9
PubChem CID75834
IUPAC Name(4-nitrophenyl) butanoate
Molecular FormulaC10H11NO4
Molecular Weight209.20
XLogP2.3
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity228
SMILES
CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3
InChIKey
DVDUMIQZEUTAGK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitrophenyl butyrate
CAS: 2635-84-9
CID: 75834
Formula: C10H11NO4
MW: 209.20
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight209.20
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass209.06880783
Monoisotopic Mass209.06880783
Topological Polar Surface Area72.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity228
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