DL-4-Hydroxymandelic Acid Monohydrate - ≥98% , CAS No.184901-84-6

CAS: 184901-84-6 Cat. No.: H133163 Molecular Weight: 168.15(as Anhydrous) Beilstein Registry Number: 10410 EC Number: 629-301-0

GRADE & PURITY ≥98%

Synonyms

SY057111 | hydroxy-(4-hydroxy-phenyl)-acetic acid monohydrate | 3-Hydroxymandelic Acid Monohydrate | ATPBHLAWGXOMOR-UHFFFAOYSA-N | A880752 | AKOS015963219 | Hydroxy(4-hydroxyphenyl)acetic acid--water (1/1) | 2-hydroxy-2-(4-hydroxyphenyl)acetic acid;hydrat

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SY057111 | hydroxy-(4-hydroxy-phenyl)-acetic acid monohydrate | 3-Hydroxymandelic Acid Monohydrate | ATPBHLAWGXOMOR-UHFFFAOYSA-N | A880752 | AKOS015963219 | Hydroxy(4-hydroxyphenyl)acetic acid--water (1/1) | 2-hydroxy-2-(4-hydroxyphenyl)acetic acid;hydrat

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767200
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767200
• Canonical Smiles: C1=CC(=CC=C1C(C(=O)O)O)O.O
• IUPAC Name: 2-hydroxy-2-(4-hydroxyphenyl)acetic acid;hydrate
• InChIKey: ATPBHLAWGXOMOR-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2
• Isomeric SMILES: C1=CC(=CC=C1C(C(=O)O)O)O.O
• Alternate CAS: 7198-10-9;1198-84-1
• Molecular Weight: 168.15(as Anhydrous)
• Beilstein: 10410
• Reaxy-Rn: 13335379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13335379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - 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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-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

• Sensitivity: Light Sensitive,Air Sensitive
• Melt Point(°C): 99 °C
• Molecular Weight: 186.160 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 186.053 Da
• Monoisotopic Mass: 186.053 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3