tert-Butyl (2-nitro-4-(trifluoromethyl)phenyl)carbamate - ≥95% , CAS No.579474-18-3

CAS: 579474-18-3 Cat. No.: T1062891 Molecular Weight: 306.23 PubChem CID: 24720925

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: tert-butyl N-[2-nitro-4-(trifluoromethyl)phenyl]carbamate
• InChIKey: PHKCNXWTVZGKLM-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2O4/c1-11(2,3)21-10(18)16-8-5-4-7(12(13,14)15)6-9(8)17(19)20/h4-6H,1-3H3,(H,16,18)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 24720925
• Molecular Weight: 306.23

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: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Carbamic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkyl fluoride - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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: 306.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 306.083 Da
• Monoisotopic Mass: 306.083 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 401.000
• 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