4-[(3-Bromophenyl)methoxy]oxane - ≥96% , CAS No.1247385-45-0

CAS: 1247385-45-0 Cat. No.: B1294693 Formula: C₁₂H₁₅BrO₂ Peso molecolare: 271.15 PubChem CID: 55137800

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: C1COCCC1OCC2=CC(=CC=C2)Br
• IUPAC Name: 4-[(3-bromophenyl)methoxy]oxane
• InChIKey: DPOCEJRZGUDMKR-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrO2/c13-11-3-1-2-10(8-11)9-15-12-4-6-14-7-5-12/h1-3,8,12H,4-7,9H2
• Isomeri SMILES: C1COCCC1OCC2=CC(=CC=C2)Br
• PubChem CID: 55137800
• Peso molecolare: 271.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Bromobenzenes Oxanes Aryl bromides Oxacyclic compounds Dialkyl ethers Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Oxane - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 271.150 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 270.026 Da
• Monoisotopic Mass: 270.026 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 180.000
• 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