(3S)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane - ≥97% , CAS No.915095-94-2

CAS: 915095-94-2 Cat. No.: S178187 Molecular Weight: 414.67 EC Number: 619-599-0 PubChem CID: 15941210

GRADE & PURITY ≥97%

Synonyms

AKOS024462514 | (S)-3-(4-(2-Chlor-5-iod-benzyl)-phenoxy)-tetrahydro-furan | P14530 | (3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane | (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan | (S)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS024462514 | (S)-3-(4-(2-Chlor-5-iod-benzyl)-phenoxy)-tetrahydro-furan | P14530 | (3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane | (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan | (S)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tet

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767981
• Canonical Smiles: C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
• IUPAC Name: (3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane
• InChIKey: YLUHNGIWRCCQMQ-INIZCTEOSA-N
• INCHI: 1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
• Isomeric SMILES: C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
• PubChem CID: 15941210
• Molecular Weight: 414.67

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 Iodobenzenes Chlorobenzenes Alkyl aryl ethers Aryl iodides Aryl chlorides Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Organoiodides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Iodobenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl iodide - Aryl halide - Aryl chloride - Tetrahydrofuran - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organochloride - Organohalogen compound - 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: 414.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 413.988 Da
• Monoisotopic Mass: 413.988 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