3-Hydroxyphenylacetic acid methyl ester - ≥95% , CAS No.42058-59-3

CAS: 42058-59-3 Cat. No.: H184458 Molecular Weight: 166.2 EC Number: 806-118-6

GRADE & PURITY ≥95%

Synonyms

3-Hydroxyphenylacetic Acid Methyl Ester | METHYL 3-HYDROXYPHENYLACETATE | Methyl (3-hydroxyphenyl)acetate # | A825734 | Methyl (3-hydroxyphenyl)acetate | Methyl m-hydroxyphenylacetate | Methyl 3-hydroxyphenyl acetate | Methyl2-(3-Hydroxyphenyl)acetate | D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Hydroxyphenylacetic Acid Methyl Ester | METHYL 3-HYDROXYPHENYLACETATE | Methyl (3-hydroxyphenyl)acetate # | A825734 | Methyl (3-hydroxyphenyl)acetate | Methyl m-hydroxyphenylacetate | Methyl 3-hydroxyphenyl acetate | Methyl2-(3-Hydroxyphenyl)acetate | D

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183311
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183311
• Canonical Smiles: COC(=O)CC1=CC(=CC=C1)O
• IUPAC Name: methyl 2-(3-hydroxyphenyl)acetate
• InChIKey: AMDDOQIUPAINLH-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5,10H,6H2,1H3
• Isomeric SMILES: COC(=O)CC1=CC(=CC=C1)O
• Molecular Weight: 166.2
• Reaxy-Rn: 2691022
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2691022&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

• Refractive Index: 1.54
• Flash Point(°C): 119 °C
• Boil Point(°C): 146°C/14mmHg(lit.)
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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