(5-Bromo-2-chlorophenyl)-(4-((3S)-oxolan-3-YL)oxyphenyl)methanone - ≥95% , CAS No.915095-84-0

CAS: 915095-84-0 Cat. No.: B1004372 Molecular Weight: 381.6 PubChem CID: 59423634

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCC1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)Br)Cl
• IUPAC Name: (5-bromo-2-chlorophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
• InChIKey: DGMVPGOZCCHBQI-AWEZNQCLSA-N
• INCHI: 1S/C17H14BrClO3/c18-12-3-6-16(19)15(9-12)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
• Isomeric SMILES: C1COC[C@H]1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)Br)Cl
• PubChem CID: 59423634
• Molecular Weight: 381.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Vinylogous halides Oxolanes Oxacyclic compounds Dialkyl ethers Organic oxides Organobromides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenoxy compound - Benzoyl - Aryl ketone - Phenol ether - Alkyl aryl ether - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Vinylogous halide - Oxolane - Ketone - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Organobromide - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to 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: 381.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 379.981 Da
• Monoisotopic Mass: 379.981 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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