N1-(tert-Butoxycarbonyl)-4-fluoro-1,2-phenylenediamine - ≥98%(T) , CAS No.579474-47-8

CAS: 579474-47-8 Cat. No.: N159226 Molecular Weight: 226.25 EC Number: 810-923-8

GRADE & PURITY ≥98%(T)

Synonyms

tert-Butyl (2-amino-4-fluorophenyl)carbamate | IBKSOWUYKOORFF-UHFFFAOYSA-N | tert-Butyl 2-Amino-4-fluorophenylcarbamate | AKOS000163987 | GS-4127 | N1-(tert-Butoxycarbonyl)-4-fluoro-1,2-phenylenediamine | N1-Boc-4-fluoro-1,2-phenylenediamine | N1-Boc-4-fl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tert-Butyl (2-amino-4-fluorophenyl)carbamate | IBKSOWUYKOORFF-UHFFFAOYSA-N | tert-Butyl 2-Amino-4-fluorophenylcarbamate | AKOS000163987 | GS-4127 | N1-(tert-Butoxycarbonyl)-4-fluoro-1, 2-phenylenediamine | N1-Boc-4-fluoro-1, 2-phenylenediamine | N1-Boc-4-fl

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504769775
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769775
• Canonical Smiles: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)F)N
• IUPAC Name: tert-butyl N-(2-amino-4-fluorophenyl)carbamate
• InChIKey: IBKSOWUYKOORFF-UHFFFAOYSA-N
• INCHI: 1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13/h4-6H,13H2,1-3H3,(H,14,15)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)F)N
• Molecular Weight: 226.25
• Reaxy-Rn: 14160088
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14160088&ln=

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: Aniline and substituted anilines Fluorobenzenes Aryl fluorides Carbamate esters Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbamic acid ester - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 137 °C
• Molecular Weight: 226.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 226.112 Da
• Monoisotopic Mass: 226.112 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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