4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile - ≥95% , CAS No.1217366-74-9

CAS: 1217366-74-9 Cat. No.: B190157 Molecular Weight: 346.18

GRADE & PURITY ≥95%

Synonyms

SY115016 | D82913 | DS-3217 | ZJ5RB3K89T | A857459 | AC-30402 | Benzonitrile, 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]- | FT-0746726 | 4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile | UNII-ZJ5RB3K89T | Benzonitrile, 4-(4-bromo-3-(1,3-dioxolan-2-yl)p

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY115016 | D82913 | DS-3217 | ZJ5RB3K89T | A857459 | AC-30402 | Benzonitrile, 4-[4-bromo-3-(1, 3-dioxolan-2-yl)phenoxy]- | FT-0746726 | 4-(4-Bromo-3-(1, 3-dioxolan-2-yl)phenoxy)benzonitrile | UNII-ZJ5RB3K89T | Benzonitrile, 4-(4-bromo-3-(1, 3-dioxolan-2-yl)p

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(O1)C2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br
• IUPAC Name: 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile
• InChIKey: LYBDMDIHPQNASE-UHFFFAOYSA-N
• INCHI: 1S/C16H12BrNO3/c17-15-6-5-13(9-14(15)16-19-7-8-20-16)21-12-3-1-11(10-18)2-4-12/h1-6,9,16H,7-8H2
• Isomeric SMILES: C1COC(O1)C2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br
• Alternate CAS: 1217366-74-9
• Molecular Weight: 346.18
• Reaxy-Rn: 19659460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19659460&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzonitriles Bromobenzenes Aryl bromides 1,3-dioxolanes Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Benzonitrile - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Meta-dioxolane - Acetal - Oxacycle - Organoheterocyclic compound - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Cyanide - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
• 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: 346.170 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 345 Da
• Monoisotopic Mass: 345 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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