4-Hydroxy-2-methylbenzeneboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.493035-82-8

CAS: 493035-82-8 Cat. No.: B335825 Molecular Weight: 151.96 EC Number: 640-740-7

GRADE & PURITY ≥98%

Synonyms

J-515478 | (4-Hydroxy-2-methyl)phenylboronic acid, AldrichCPR | (4-hydroxy-2-methylphenyl)boronic acid | H1495 | (4-Hydroxy-2-methyl)phenylboronic acid | OYIYNIONWDBJIF-UHFFFAOYSA-N | 4-Borono-3-methylphenol | AB16000 | 4-Hydroxy-2-methylphenylboronic aic

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

J-515478 | (4-Hydroxy-2-methyl)phenylboronic acid, AldrichCPR | (4-hydroxy-2-methylphenyl)boronic acid | H1495 | (4-Hydroxy-2-methyl)phenylboronic acid | OYIYNIONWDBJIF-UHFFFAOYSA-N | 4-Borono-3-methylphenol | AB16000 | 4-Hydroxy-2-methylphenylboronic aic

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761822
• Canonical Smiles: B(C1=C(C=C(C=C1)O)C)(O)O
• IUPAC Name: (4-hydroxy-2-methylphenyl)boronic acid
• InChIKey: OYIYNIONWDBJIF-UHFFFAOYSA-N
• INCHI: 1S/C7H9BO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9-11H,1H3
• Isomeric SMILES: B(C1=C(C=C(C=C1)O)C)(O)O
• Molecular Weight: 151.96
• Reaxy-Rn: 14441866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14441866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: Toluenes 1-hydroxy-2-unsubstituted benzenoids Boronic acids Organic metalloid salts Organooxygen compounds Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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

• Refractive Index: n20D1.57 (Predicted)
• Boil Point(°C): ~361.4° C at 760 mmHg (Predicted)
• Melt Point(°C): 104 °C
• Molecular Weight: 151.960 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.064 Da
• Monoisotopic Mass: 152.064 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 129.000
• 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

XLogP3