4-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.1072951-58-6

CAS: 1072951-58-6 Cat. No.: I165743 Peso molecular: 284.16 Número EC: 693-428-8 PubChem CID: 16218141

GRADE & PURITY ≥95%

Synonyms

BS-25530 | DTXSID20584776 | 1072951-58-6 | [4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]boronic acid | (4-((2-Isopropyl-5-methylphenoxy)methyl)phenyl)boronicacid | MFCD08276834 | F72804 | 4-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid | (4-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-25530 | DTXSID20584776 | 1072951-58-6 | [4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]boronic acid | (4-((2-Isopropyl-5-methylphenoxy)methyl)phenyl)boronicacid | MFCD08276834 | F72804 | 4-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid | (4-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)COC2=C(C=CC(=C2)C)C(C)C)(O)O
• IUPAC Name: [4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
• InChIKey: FBZSTYQOBCWTEC-UHFFFAOYSA-N
• INCHI: 1S/C17H21BO3/c1-12(2)16-9-4-13(3)10-17(16)21-11-14-5-7-15(8-6-14)18(19)20/h4-10,12,19-20H,11H2,1-3H3
• Isómeros SMILES: B(C1=CC=C(C=C1)COC2=C(C=CC(=C2)C)C(C)C)(O)O
• WGK Alemania: 3
• PubChem CID: 16218141
• Peso molecular: 284.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Cumene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organooxygen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organoboron compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 173-177°C
• Peso molecular: 284.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 284.158 Da
• Monoisotopic Mass: 284.158 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 300.000
• 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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