1-(((4-Nitrophenoxy)carbonyl)oxy)ethyl isobutyrate - ≥95% , CAS No.194995-47-6

CAS: 194995-47-6 Cat. No.: N587933 Molecular Weight: 297.26

GRADE & PURITY ≥95%

Synonyms

A911422 | BYKGARIWNYRANY-UHFFFAOYSA-N | SY034501 | MFCD22571566 | 1-[[(4-Nitrophenoxy)carbonyl]oxy]ethyl Isobutyrate | Propanoic acid, 2-methyl-, 1-[[(4-nitrophenoxy)carbonyl]oxy]ethyl ester | DTXSID00597768 | 1-{[(4-nitrophenoxy)carbonyl]oxy}ethyl 2-meth

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A911422 | BYKGARIWNYRANY-UHFFFAOYSA-N | SY034501 | MFCD22571566 | 1-[[(4-Nitrophenoxy)carbonyl]oxy]ethyl Isobutyrate | Propanoic acid, 2-methyl-, 1-[[(4-nitrophenoxy)carbonyl]oxy]ethyl ester | DTXSID00597768 | 1-{[(4-nitrophenoxy)carbonyl]oxy}ethyl 2-meth

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768814
• Canonical Smiles: CC(C)C(=O)OC(C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 1-(4-nitrophenoxy)carbonyloxyethyl 2-methylpropanoate
• InChIKey: BYKGARIWNYRANY-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO7/c1-8(2)12(15)19-9(3)20-13(16)21-11-6-4-10(5-7-11)14(17)18/h4-9H,1-3H3
• Isomeric SMILES: CC(C)C(=O)OC(C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 297.26
• Reaxy-Rn: 7825077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7825077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Carbonic acid diesters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Acetals Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Carbonic acid diester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 297.260 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 297.085 Da
• Monoisotopic Mass: 297.085 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1