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 Molecular Weight: 251.232 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196548
• Canonical Smiles: 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
• Isomeric SMILES: C[C@H]1[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
• PubChem CID: 10131191
• Molecular Weight: 251.232

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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