4-(Hydroxymethyl)phenylacetic Acid - ≥97%(GC) , CAS No.73401-74-8

CAS: 73401-74-8 Cat. No.: H157341 Molecular Weight: 166.18 EC Number: 627-369-6

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD00065692 | AMY14295 | 4-(Hydroxymethyl)Phenylaceticacid | Benzeneacetic acid, 4-(hydroxymethyl)- | 4-(Hydroxymethyl)phenylacetic acid | Benzeneacetic acid,4-(hydroxymethyl)- | 2-(4-(Hydroxymethyl)phenyl)acetic acid | H1473 | PS-5338 | 4-(Hydroxymethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00065692 | AMY14295 | 4-(Hydroxymethyl)Phenylaceticacid | Benzeneacetic acid, 4-(hydroxymethyl)- | 4-(Hydroxymethyl)phenylacetic acid | Benzeneacetic acid, 4-(hydroxymethyl)- | 2-(4-(Hydroxymethyl)phenyl)acetic acid | H1473 | PS-5338 | 4-(Hydroxymethyl

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488194345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194345
• Canonical Smiles: C1=CC(=CC=C1CC(=O)O)CO
• IUPAC Name: 2-[4-(hydroxymethyl)phenyl]acetic acid
• InChIKey: FWZBPBKAANKOJQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1CC(=O)O)CO
• WGK Germany: 3
• Molecular Weight: 166.18
• Reaxy-Rn: 2717634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2717634&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: Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - 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

• Melt Point(°C): 130 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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