(R)-(-)-O-Formylmandeloyl chloride - ≥98%(GC) , CAS No.29169-64-0

CAS: 29169-64-0 Cat. No.: I135758 Molecular Weight: 198.6 Beilstein Registry Number: 5404070 EC Number: 249-478-4

GRADE & PURITY ≥98%(GC)

Synonyms

D90685 | A819791 | F0721 | [(1R)-2-chloro-2-oxo-1-phenylethyl] formate | [(1R)-2-chloro-2-oxo-1-phenyl-ethyl] formate | BS-43971 | Benzeneacetyl chloride, alpha-(formyloxy)-, (alphaR)- | (1R)-2-CHLORO-2-OXO-1-PHENYLETHYL FORMATE | SCHEMBL400208 | Q-200618

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

D90685 | A819791 | F0721 | [(1R)-2-chloro-2-oxo-1-phenylethyl] formate | [(1R)-2-chloro-2-oxo-1-phenyl-ethyl] formate | BS-43971 | Benzeneacetyl chloride, alpha-(formyloxy)-, (alphaR)- | (1R)-2-CHLORO-2-OXO-1-PHENYLETHYL FORMATE | SCHEMBL400208 | Q-200618

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C(=O)Cl)OC=O
• IUPAC Name: [(1R)-2-chloro-2-oxo-1-phenylethyl] formate
• InChIKey: ZNLABNPTWSKGDX-MRVPVSSYSA-N
• INCHI: 1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@H](C(=O)Cl)OC=O
• WGK Germany: 3
• Molecular Weight: 198.6
• Beilstein: 5404070
• Reaxy-Rn: 2096258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2096258&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.52
• Specific Rotation[α]: -177° (C=2,Acetone)
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 221 °C
• Molecular Weight: 198.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 198.008 Da
• Monoisotopic Mass: 198.008 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 187.000
• 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