4-(Hydroxymethyl)phenoxyacetic acid - ≥98% , CAS No.68858-21-9

CAS: 68858-21-9 Cat. No.: H101428 Molecular Weight: 182.17 Beilstein Registry Number: 5260336 EC Number: 677-017-0

GRADE & PURITY ≥98%

Synonyms

AC-19135 | HMPA;HMP linker | STL300759 | 2-(4-(Hydroxymethyl)phenoxy)acetic acid | 4-(Hydroxymethyl)phenoxyaceticacid | 4-(Hydroxymethyl) Phenoxyacetic Acid | DS-1117 | STK865669 | 4-Hydroxymethylphenoxyacetic acid | 4-Hmpaa | H0961 | Oprea1_767209 | Acet

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AC-19135 | HMPA;HMP linker | STL300759 | 2-(4-(Hydroxymethyl)phenoxy)acetic acid | 4-(Hydroxymethyl)phenoxyaceticacid | 4-(Hydroxymethyl) Phenoxyacetic Acid | DS-1117 | STK865669 | 4-Hydroxymethylphenoxyacetic acid | 4-Hmpaa | H0961 | Oprea1_767209 | Acet

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757774
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757774
• Canonical Smiles: C1=CC(=CC=C1CO)OCC(=O)O
• IUPAC Name: 2-[4-(hydroxymethyl)phenoxy]acetic acid
• InChIKey: VUCNQOPCYRJCGQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1CO)OCC(=O)O
• WGK Germany: 3
• Molecular Weight: 182.17
• Beilstein: 5260336
• Reaxy-Rn: 5260336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5260336&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzyl alcohols Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

• Sensitivity: Moisture sensitive；Light sensitive
• Melt Point(°C): 112-114°C
• Molecular Weight: 182.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 161.000
• 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