2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate - ≥95% , CAS No.1235439-39-0

CAS: 1235439-39-0 Cat. No.: T948151 Molecular Weight: 298.6 EC Number: 154-646-4 PubChem CID: 47002177

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)OCC(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate
• InChIKey: OYRSBPWZLVBSIW-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClF3N2O4/c10-6-3-5(15(17)18)1-2-7(6)14-8(16)19-4-9(11,12)13/h1-3H,4H2,(H,14,16)
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)OCC(F)(F)F
• PubChem CID: 47002177
• Molecular Weight: 298.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Hydrocarbon derivatives Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbamic acid ester - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organochloride - Organooxygen compound - Organohalogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 298.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 297.997 Da
• Monoisotopic Mass: 297.997 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 347.000
• 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