N-BOC-3-Bromo-5-trifluoromethylaniline - ≥98% , CAS No.641571-03-1

CAS: 641571-03-1 Cat. No.: N185758 Molecular Weight: 340.1

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1358061 | tert-butyl N-[3-bromo-5-(trifluoromethyl)phenyl]carbamate | (3-Bromo-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester | tert-Butyl(3-bromo-5-(trifluoromethyl)phenyl)carbamate | tert-Butyl [3-bromo-5-(trifluoromethyl)phenyl]carbama

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1358061 | tert-butyl N-[3-bromo-5-(trifluoromethyl)phenyl]carbamate | (3-Bromo-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester | tert-Butyl(3-bromo-5-(trifluoromethyl)phenyl)carbamate | tert-Butyl [3-bromo-5-(trifluoromethyl)phenyl]carbama

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(F)(F)F)Br
• IUPAC Name: tert-butyl N-[3-bromo-5-(trifluoromethyl)phenyl]carbamate
• InChIKey: PGCWCIPXTAAMTC-UHFFFAOYSA-N
• INCHI: 1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-9-5-7(12(14,15)16)4-8(13)6-9/h4-6H,1-3H3,(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(F)(F)F)Br
• Molecular Weight: 340.1
• Reaxy-Rn: 13200214
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13200214&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: Trifluoromethylbenzenes Bromobenzenes Aryl bromides Carbamate esters Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Trifluoromethylbenzene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carbamic acid ester - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - 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: 340.140 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 339.008 Da
• Monoisotopic Mass: 339.008 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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