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 Molecular Weight: 284.16 EC Number: 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

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-

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: B(C1=CC=C(C=C1)COC2=C(C=CC(=C2)C)C(C)C)(O)O
• WGK Germany: 3
• PubChem CID: 16218141
• Molecular Weight: 284.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 173-177°C
• Molecular Weight: 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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