4-(4-Bromo-3-(hydroxymethyl)phenoxy)benzonitrile - ≥98% , CAS No.906673-45-8

CAS: 906673-45-8 Cat. No.: B590662 Molecular Weight: 304.14

GRADE & PURITY ≥98%

Synonyms

A858005 | 2-bromo-5-(4-cyanophenoxy)benzyl alcohol | Benzonitrile, 4-[4-bromo-3-(hydroxymethyl)phenoxy]- | MFCD12165918 | s10788 | SJ3Z4JSE6C | Bromo-3-(hydroxymethyl)phenoxy]benzonitrile | SY116154 | AKOS027324076 | Benzonitrile, 4-(4-bromo-3-(hydroxymet

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

A858005 | 2-bromo-5-(4-cyanophenoxy)benzyl alcohol | Benzonitrile, 4-[4-bromo-3-(hydroxymethyl)phenoxy]- | MFCD12165918 | s10788 | SJ3Z4JSE6C | Bromo-3-(hydroxymethyl)phenoxy]benzonitrile | SY116154 | AKOS027324076 | Benzonitrile, 4-(4-bromo-3-(hydroxymet

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771852
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771852
• Canonical Smiles: C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)CO
• IUPAC Name: 4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
• InChIKey: DAMOSKSUIVLOJT-UHFFFAOYSA-N
• INCHI: 1S/C14H10BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
• Isomeric SMILES: C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)CO
• Molecular Weight: 304.14
• Reaxy-Rn: 15036412
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15036412&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 Benzyl alcohols Benzonitriles Bromobenzenes Aryl bromides Nitriles Primary alcohols Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Benzonitrile - Benzyl alcohol - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Alcohol - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic 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: 304.140 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 302.989 Da
• Monoisotopic Mass: 302.989 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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