2-Methyl-2-(3-methyl-4-nitrophenoxy)propanoyl chloride , CAS No.1160257-76-0

CAS: 1160257-76-0 Cat. No.: M975372 PubChem CID: 46779603

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OC(C)(C)C(=O)Cl)[N+](=O)[O-]
• IUPAC Name: 2-methyl-2-(3-methyl-4-nitrophenoxy)propanoyl chloride
• InChIKey: HKOCZYLMFJOKIS-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO4/c1-7-6-8(4-5-9(7)13(15)16)17-11(2,3)10(12)14/h4-6H,1-3H3
• Isomeric SMILES: CC1=C(C=CC(=C1)OC(C)(C)C(=O)Cl)[N+](=O)[O-]
• Alternate CAS: 1160257-76-0
• PubChem CID: 46779603

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: Nitrophenyl ethers
• Alternative Parents: Nitrotoluenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrotoluene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Toluene - Organic nitro compound - C-nitro compound - Acyl chloride - Acyl halide - Ether - 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 - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 257.670 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.045 Da
• Monoisotopic Mass: 257.045 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1