1-(2-Fluoro-6-(trifluoromethyl)benzyl)urea - ≥97% , CAS No.830346-46-8

CAS: 830346-46-8 Cat. No.: B730428 Molecular Weight: 236.17 PubChem CID: 22037856

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)F)CNC(=O)N)C(F)(F)F
• IUPAC Name: [2-fluoro-6-(trifluoromethyl)phenyl]methylurea
• InChIKey: NLKRQVSNIXWLBR-UHFFFAOYSA-N
• INCHI: 1S/C9H8F4N2O/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-8(14)16/h1-3H,4H2,(H3,14,15,16)
• Isomeric SMILES: C1=CC(=C(C(=C1)F)CNC(=O)N)C(F)(F)F
• Alternate CAS: 830346-46-8
• PubChem CID: 22037856
• Molecular Weight: 236.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Fluorobenzenes Aryl fluorides Ureas Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Urea - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 236.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 236.057 Da
• Monoisotopic Mass: 236.057 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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