4-Hexyloxyphenylboronic Acid (contains varying amounts of Anhydride) - ≥96% , CAS No.121219-08-7

CAS: 121219-08-7 Cat. No.: H138104 Molecular Weight: 222.09 EC Number: 805-843-5

GRADE & PURITY ≥96%

Synonyms

(4-Hexyloxyphenyl)boronic acid; 4-(n-Hexyl-1-oxy)phenylboronic acid; 4-Hexyloxybenzeneboronic acid; Para-hexyloxyphenylboronic acid; p-Hexyloxyphenylboronic acid | XYNVLFGOOWUKQS-UHFFFAOYSA-N | MFCD04039027 | SY057245 | 4-Hexyloxyphenylboronic Acid (conta

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(4-Hexyloxyphenyl)boronic acid; 4-(n-Hexyl-1-oxy)phenylboronic acid; 4-Hexyloxybenzeneboronic acid; Para-hexyloxyphenylboronic acid; p-Hexyloxyphenylboronic acid | XYNVLFGOOWUKQS-UHFFFAOYSA-N | MFCD04039027 | SY057245 | 4-Hexyloxyphenylboronic Acid (conta

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 488194506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194506
• Canonical Smiles: B(C1=CC=C(C=C1)OCCCCCC)(O)O
• IUPAC Name: (4-hexoxyphenyl)boronic acid
• InChIKey: XYNVLFGOOWUKQS-UHFFFAOYSA-N
• INCHI: 1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)OCCCCCC)(O)O
• Molecular Weight: 222.09
• Reaxy-Rn: 4783535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4783535&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 Alkyl aryl ethers Boronic acids Organic metalloid salts Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 85°C(lit.)
• Molecular Weight: 222.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.143 Da
• Monoisotopic Mass: 222.143 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 168.000
• 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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