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

CAS: 80443-63-6 Cat. No.: T162012 Molecular Weight: 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

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

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504756232
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756232
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(C)C1(CO1)CCC2=CC=C(C=C2)Cl
• RTECS: RQ2850750
• PubChem CID: 94684
• Molecular Weight: 238.76
• Reaxy-Rn: 15052642

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: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.52
• Molecular Weight: 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