Methyl (R)-4-Chloro-3-hydroxybutyrate - ≥97% , CAS No.88496-70-2

CAS: 88496-70-2 Cat. No.: M158777 Molecular Weight: 152.57 EC Number: 677-464-1

GRADE & PURITY ≥97%

Synonyms

(R)-Methyl-4-cloro-3-hydroxybutyrate | Butanoic acid, 4-chloro-3-hydroxy-, methyl ester, (3R)- | (R)-4-Chloro-3-hydroxybutyric acid methyl ester | (R)4-Chloro-3-hydroxybutyric Acid methyl ester | MFCD00273367 | SCHEMBL1405995 | AC-24011 | WMRINGSAVOPXTE-S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-Methyl-4-cloro-3-hydroxybutyrate | Butanoic acid, 4-chloro-3-hydroxy-, methyl ester, (3R)- | (R)-4-Chloro-3-hydroxybutyric acid methyl ester | (R)4-Chloro-3-hydroxybutyric Acid methyl ester | MFCD00273367 | SCHEMBL1405995 | AC-24011 | WMRINGSAVOPXTE-S

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(CCl)O
• IUPAC Name: methyl (3R)-4-chloro-3-hydroxybutanoate
• InChIKey: WMRINGSAVOPXTE-SCSAIBSYSA-N
• INCHI: 1S/C5H9ClO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m1/s1
• Isomeric SMILES: COC(=O)C[C@H](CCl)O
• Molecular Weight: 152.57
• Reaxy-Rn: 1753580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid methyl esters Methyl esters Secondary alcohols Chlorohydrins Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Chlorohydrin - Secondary alcohol - Halohydrin - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl chloride - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

• Molecular Weight: 152.570 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 152.024 Da
• Monoisotopic Mass: 152.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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