1‐{[(2R,3S)‐2‐(2,4‐difluorophenyl)‐3‐methyloxiran‐2‐yl]methyl}‐1H‐1,2,4‐triazole - ≥98% , CAS No.127000-90-2

CAS: 127000-90-2 Cat. No.: R173170 Peso molecular: 251.232 Número EC: 806-540-0 PubChem CID: 10131191

GRADE & PURITY ≥98%

Synonyms

UNII-D1JO8189W7 | 1-{[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl}-1H-1,2,4-triazole | (2 R,3 S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1 H-1,2,4-triazol-1-yl)methyl]oxirane | AC-29630 | 1-(((2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)me

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

UNII-D1JO8189W7 | 1-{[(2R, 3S)-2-(2, 4-difluorophenyl)-3-methyloxiran-2-yl]methyl}-1H-1, 2, 4-triazole | (2 R, 3 S)-2-(2, 4-difluorophenyl)-3-methyl-2-[(1 H-1, 2, 4-triazol-1-yl)methyl]oxirane | AC-29630 | 1-(((2R, 3S)-2-(2, 4-difluorophenyl)-3-methyloxiran-2-yl)me

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196548
• Sonrisas canónicas: CC1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
• IUPAC Name: 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
• InChIKey: QANJLSHZDUOBBP-QPUJVOFHSA-N
• INCHI: 1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
• Isómeros SMILES: C[C@H]1[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
• PubChem CID: 10131191
• Peso molecular: 251.232

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Triazoles Heteroaromatic compounds Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 251.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 251.087 Da
• Monoisotopic Mass: 251.087 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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