3-(Hydroxymethyl)-4-methoxyphenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.908142-03-0

CAS: 908142-03-0 Cat. No.: H404543 Molecular Weight: 181.98 EC Number: 811-091-9

GRADE & PURITY ≥97%

Synonyms

3-HYDROXYMETHYL-4-METHOXYPHENYLBORONIC ACID | [3-(hydroxymethyl)-4-methoxyphenyl]boronic acid | 3-(Hydroxymethyl)-4-methoxybenzeneboronic Acid | H1563 | SB39795 | AMY1059 | MFCD14155851 | J-512649 | (3-(Hydroxymethyl)-4-methoxyphenyl)boronicacid | DS-6075

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-HYDROXYMETHYL-4-METHOXYPHENYLBORONIC ACID | [3-(hydroxymethyl)-4-methoxyphenyl]boronic acid | 3-(Hydroxymethyl)-4-methoxybenzeneboronic Acid | H1563 | SB39795 | AMY1059 | MFCD14155851 | J-512649 | (3-(Hydroxymethyl)-4-methoxyphenyl)boronicacid | DS-6075

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771223
• Canonical Smiles: B(C1=CC(=C(C=C1)OC)CO)(O)O
• IUPAC Name: [3-(hydroxymethyl)-4-methoxyphenyl]boronic acid
• InChIKey: DOQUCBSZQOPLGT-UHFFFAOYSA-N
• INCHI: 1S/C8H11BO4/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-4,10-12H,5H2,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)OC)CO)(O)O
• Molecular Weight: 181.98
• Reaxy-Rn: 15501236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15501236&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Boronic acids Organic metalloid salts Primary alcohols Organometalloid compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organic oxygen compound - Primary alcohol - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic metalloid moeity - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

• Molecular Weight: 181.980 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.075 Da
• Monoisotopic Mass: 182.075 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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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