2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate - ≥95% , CAS No.1087788-70-2

CAS: 1087788-70-2 Cat. No.: T948465 Molecular Weight: 294.18 PubChem CID: 39871460

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)OCC(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
• InChIKey: TTWGIZRXJRNWJI-UHFFFAOYSA-N
• INCHI: 1S/C10H9F3N2O5/c1-19-8-3-2-6(15(17)18)4-7(8)14-9(16)20-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
• Isomeric SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)OCC(F)(F)F
• PubChem CID: 39871460
• Molecular Weight: 294.18

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: Nitrophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carbamic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic zwitterion - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl fluoride - 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: 294.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 294.046 Da
• Monoisotopic Mass: 294.046 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 358.000
• 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