2-tert-Butyl-2-[2-(4-chlorophenyl)ethyl]oxirane - ≥96% , CAS No.80443-63-6

CAS: 80443-63-6 Cat. No.: T162012 Peso molecular: 238.76 PubChem CID: 94684

GRADE & PURITY ≥96%

Synonyms

DTXCID3022247 | Q27894141 | 2-tert.-butyl-2-(4-chloro-phenyl-ethyl)-oxirane | MFCD00037139 | Tox21_301539 | J-505418 | 2-tert-Butyl-2-(4-chlorophenethyl)oxirane | 2-(4-chloro-phenylethyl)-2-tert.-butyl-oxirane | 2-(4-chlorophenyl-ethyl)-2-tert.-butyl-oxir

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXCID3022247 | Q27894141 | 2-tert.-butyl-2-(4-chloro-phenyl-ethyl)-oxirane | MFCD00037139 | Tox21_301539 | J-505418 | 2-tert-Butyl-2-(4-chlorophenethyl)oxirane | 2-(4-chloro-phenylethyl)-2-tert.-butyl-oxirane | 2-(4-chlorophenyl-ethyl)-2-tert.-butyl-oxir

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504756232
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756232
• Sonrisas canónicas: CC(C)(C)C1(CO1)CCC2=CC=C(C=C2)Cl
• IUPAC Name: 2-tert-butyl-2-[2-(4-chlorophenyl)ethyl]oxirane
• InChIKey: QLCGXXYDHCTVKP-UHFFFAOYSA-N
• INCHI: 1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3
• Isómeros SMILES: CC(C)(C)C1(CO1)CCC2=CC=C(C=C2)Cl
• RTECS: RQ2850750
• PubChem CID: 94684
• Peso molecular: 238.76
• Reaxy-Rn: 15052642

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: Chlorobenzenes
• Alternative Parents: Aryl chlorides Oxacyclic compounds Epoxides Dialkyl ethers Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

• Índice de refracción: 1.52
• Peso molecular: 238.750 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 238.112 Da
• Monoisotopic Mass: 238.112 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 238.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1