2-(2-(Bromomethyl)phenyl)-5， 5-dimethyl-1， 3， 2-dioxaborinane - ≥98% , CAS No.166821-88-1

CAS: 166821-88-1 Cat. No.: P690792 Molecular Weight: 282.98 PubChem CID: 2794654

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OCC(CO1)(C)C)C2=CC=CC=C2CBr
• IUPAC Name: 2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• InChIKey: KPXRRKYYMYMEKC-UHFFFAOYSA-N
• INCHI: 1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,7-9H2,1-2H3
• Isomeric SMILES: B1(OCC(CO1)(C)C)C2=CC=CC=C2CBr
• PubChem CID: 2794654
• Molecular Weight: 282.98

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organobromides Organoboron compounds Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyl bromide - Boronic acid ester - Boronic acid derivative - Organoheterocyclic compound - Oxacycle - Organic metalloid salt - Organic salt - Organooxygen compound - Organobromide - Organoboron compound - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl bromide - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl 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: 282.970 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 282.043 Da
• Monoisotopic Mass: 282.043 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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

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