Ethyl 3-hydroxybenzoate - ≥99% , CAS No.7781-98-8

CAS: 7781-98-8 Cat. No.: E103568 Formula: C₉H₁₀O₃ Molecular Weight: 166.17 Beilstein Registry Number: 2208566 EC Number: 231-951-1

GRADE & PURITY ≥99%

Synonyms

Benzoic acid, m-hydroxy, ethyl ester|Benzoic acid, m-hydroxy-, ethyl ester|Ethyl 3-hydroxyl-benzoate|ETHYL-3-HYDROXYBENZOATE|ethyl-3-hydroxy-benzoate|Ethyl3-hydroxybenzoate|Ethyl m-hydroxybenzoate|META HYDROXY ETHYLBENZOATE|3-Hydroxybenzoic Acid Ethyl Ester|3-hydroxy-benzoic acid ethyl ester|Benzoic acid, 3-hydroxy-, ethyl ester|m-Ethoxycarbonylphenol|Ethyl 3-hydroxybenzoate|m-Hydroxybenzoic acid ethyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, m-hydroxy, ethyl ester | Benzoic acid, m-hydroxy-, ethyl ester | Ethyl 3-hydroxyl-benzoate | ETHYL-3-HYDROXYBENZOATE | ethyl-3-hydroxy-benzoate | Ethyl3-hydroxybenzoate | Ethyl m-hydroxybenzoate | META HYDROXY ETHYLBENZOATE | 3-Hydroxybenzoic Acid Ethyl Ester | 3-hydroxy-benzoic acid ethyl ester | Benzoic acid, 3-hydroxy-, e Show more

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488182898

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182898

Canonical Smiles

CCOC(=O)C1=CC(=CC=C1)O

IUPAC Name

ethyl 3-hydroxybenzoate

InChIKey

MWSMNBYIEBRXAL-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)O

WGK Germany

2

Molecular Weight

166.17

Beilstein

2208566

Reaxy-Rn

2208566

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208566&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
• 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

• Boil Point(°C): 187-188°C/31mmHg
• Melt Point(°C): 71-73°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 2.200
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7781-98-8, the molecular formula is C9H10O3, and the molecular weight is 166.17 g/mol. InChIKey MWSMNBYIEBRXAL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.