2-Chloro-5-hydroxymethylphenylboronic acid(contains varying amounts of Anhydride) - ≥96% , CAS No.1003042-59-8

CAS: 1003042-59-8 Cat. No.: C178681 Molecular Weight: 186.4

GRADE & PURITY ≥96%

Synonyms

SY026546 | (2-Chloro-5-(hydroxymethyl)phenyl)boronic acid | SCHEMBL2533149 | OMQUJFBGPRFTIO-UHFFFAOYSA-N | MFCD06656270 | AB25499 | W10581 | 2-Chloro-5-(hydroxymethyl)benzeneboronic acid | AKOS006344214 | DTXSID00590370 | 2-chloro-5-hydroxymethylphenylbor

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SY026546 | (2-Chloro-5-(hydroxymethyl)phenyl)boronic acid | SCHEMBL2533149 | OMQUJFBGPRFTIO-UHFFFAOYSA-N | MFCD06656270 | AB25499 | W10581 | 2-Chloro-5-(hydroxymethyl)benzeneboronic acid | AKOS006344214 | DTXSID00590370 | 2-chloro-5-hydroxymethylphenylbor

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 504768611
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768611
• Canonical Smiles: B(C1=C(C=CC(=C1)CO)Cl)(O)O
• IUPAC Name: [2-chloro-5-(hydroxymethyl)phenyl]boronic acid
• InChIKey: OMQUJFBGPRFTIO-UHFFFAOYSA-N
• INCHI: 1S/C7H8BClO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
• Isomeric SMILES: B(C1=C(C=CC(=C1)CO)Cl)(O)O
• Molecular Weight: 186.4
• Reaxy-Rn: 28671716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28671716&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: Chlorobenzenes Aryl chlorides Boronic acids Organic metalloid salts Primary alcohols Organometalloid compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Alcohol - Organohalogen compound - Organic metalloid moeity - Organochloride - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen 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: 186.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.026 Da
• Monoisotopic Mass: 186.026 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 145.000
• 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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