(R)-3-(4-(5-bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran - ≥97% , CAS No.915095-90-8

CAS: 915095-90-8 Cat. No.: R1312615 Molecular Weight: 367.7 EC Number: 196-662-4

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC[C@@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)Br)Cl
• IUPAC Name: (3R)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane
• InChIKey: HUNLNKBDQXGMAP-MRXNPFEDSA-N
• INCHI: 1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m1/s1
• Molecular Weight: 367.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Bromobenzenes Alkyl aryl ethers Aryl chlorides Aryl bromides Oxolanes Oxacyclic compounds Dialkyl ethers Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl bromide - Aryl halide - Oxolane - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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: 367.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 366.002 Da
• Monoisotopic Mass: 366.002 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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