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2-Ethylhexyl 4-Nitrobenzoate

CAT: 0572-TRC-E918880-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E918880-250MGSize:250 mg
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CAS Number
16397-70-9
Synonyms
2-Ethylhexyl p-Nitrobenzoate; 4-Nitro-benzoic Acid 2-Ethylhexyl Ester
Hazard Statement
Suspected of causing genetic defects
Smiles
O=C(OCC(CC)CCCC)C1=CC=C(C=C1)N(=O)=O
Molecular Formula
C15H21NO4
Molecular Weight
279.33
InChI
InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3
Additionnal Information
IUPAC name: 2-ethylhexyl 4-nitrobenzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzoic acid, 4-nitro-, 2-ethylhexyl ester

See also: p-Nitrobenzoic acid-2-ethylhexylester (annotation moved to).

CAS Number16397-70-9
PubChem CID591313
IUPAC Name2-ethylhexyl 4-nitrobenzoate
Molecular FormulaC15H21NO4
Molecular Weight279.33
XLogP5.1
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count20
Formal Charge0
Complexity305
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKey
NPSJHQMIVNJLNN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 4-nitro-, 2-ethylhexyl ester
CAS: 16397-70-9
CID: 591313
Formula: C15H21NO4
MW: 279.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.33
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass279.14705815
Monoisotopic Mass279.14705815
Topological Polar Surface Area72.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity305
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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