2-Chloro-4-nitrophenyl β-D-Glucopyranoside - ≥98% , CAS No.120221-14-9

CAS: 120221-14-9 Cat. No.: C302582 Molecular Weight: 335.69

GRADE & PURITY ≥98%

Synonyms

120221-14-9|(2S,3R,4S,5S,6R)-2-(2-Chloro-4-nitrophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol|2-Chloro-4-nitrophenyl beta-D-glucopyranoside|(2S,3R,4S,5S,6R)-2-(2-CHLORO-4-NITROPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL|2-Chloro-4-nitrophenyl-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

120221-14-9 | (2S, 3R, 4S, 5S, 6R)-2-(2-Chloro-4-nitrophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3, 4, 5-triol | 2-Chloro-4-nitrophenyl beta-D-glucopyranoside | (2S, 3R, 4S, 5S, 6R)-2-(2-CHLORO-4-NITROPHENOXY)-6-(HYDROXYMETHYL)OXANE-3, 4, 5-TRIOL | 2-Chloro-4-nitrophenyl-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768753
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: PJCVBKZRKNFZOD-RMPHRYRLSA-N
• INCHI: 1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Molecular Weight: 335.69
• Reaxy-Rn: 24926200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24926200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Oxanes Secondary alcohols Organic oxoazanium compounds Acetals Polyols Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic salts Organic oxides Primary alcohols Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Nitrobenzene - Phenol ether - Phenoxy compound - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Aryl halide - C-nitro compound - Secondary alcohol - Organic nitro compound - Acetal - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Polyol - Organopnictogen compound - Organic nitrogen compound - Organic salt - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organic zwitterion - Primary alcohol - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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): 591.2±50.0℃
• Molecular Weight: 335.690 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 335.041 Da
• Monoisotopic Mass: 335.041 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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