Methyl 4-[(4-bromophenoxy)methyl]benzoate - ≥97% , CAS No.406470-62-0

CAS: 406470-62-0 Cat. No.: M989704 Formula: C₁₅H₁₃BrO₃ Peso molecolare: 321.17 PubChem CID: 676315

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)Br

IUPAC Name

methyl 4-[(4-bromophenoxy)methyl]benzoate

InChIKey

NBAKTODZCDMEAV-UHFFFAOYSA-N

INCHI

1S/C15H13BrO3/c1-18-15(17)12-4-2-11(3-5-12)10-19-14-8-6-13(16)7-9-14/h2-9H,10H2,1H3

Isomeri SMILES

COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)Br

PubChem CID

676315

Peso molecolare

321.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 321.160 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 320.005 Da
• Monoisotopic Mass: 320.005 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 279.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 406470-62-0, the molecular formula is C15H13BrO3, and the molecular weight is 321.17 g/mol. InChIKey NBAKTODZCDMEAV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.