3-Formyl-4-isopropoxyphenylboronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.1072952-00-1

CAS: 1072952-00-1 Cat. No.: F165774 Molecular Weight: 208.02 EC Number: 693-832-4

GRADE & PURITY ≥95%

Synonyms

BS-22515 | AKOS015837467 | 3-Formyl-4-isopropoxyphenylboronic acid | (3-Formyl-4-isopropoxyphenyl)boronic acid | MFCD08705272 | (3-Formyl-4-isopropoxyphenyl)boronicacid | [3-formyl-4-(propan-2-yloxy)phenyl]boronic acid | E97772 | XSB95200 | DTXSID50584800

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BS-22515 | AKOS015837467 | 3-Formyl-4-isopropoxyphenylboronic acid | (3-Formyl-4-isopropoxyphenyl)boronic acid | MFCD08705272 | (3-Formyl-4-isopropoxyphenyl)boronicacid | [3-formyl-4-(propan-2-yloxy)phenyl]boronic acid | E97772 | XSB95200 | DTXSID50584800

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199290
• Canonical Smiles: B(C1=CC(=C(C=C1)OC(C)C)C=O)(O)O
• IUPAC Name: (3-formyl-4-propan-2-yloxyphenyl)boronic acid
• InChIKey: MFWMHBLPARKSLU-UHFFFAOYSA-N
• INCHI: 1S/C10H13BO4/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12/h3-7,13-14H,1-2H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)OC(C)C)C=O)(O)O
• WGK Germany: 3
• Molecular Weight: 208.02
• Reaxy-Rn: 40698932
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40698932&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Aldehyde - Organoboron compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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): 98-102 °C
• Molecular Weight: 208.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.091 Da
• Monoisotopic Mass: 208.091 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 208.000
• 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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