3-Nitrophenylboronic acid L-tartaric acid ester - ≥95% , CAS No.467443-01-2

CAS: 467443-01-2 Cat. No.: N498873 Molecular Weight: 280.98 PubChem CID: 11460197

GRADE & PURITY ≥95%

Synonyms

467443-01-2|(4R,5R)-2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic Acid|2-(3-Nitrophenyl)-1,3,2-dioxaborolane-4R,5R-dicarboxylic acid|3-Nitrophenylboronic acid L-tartaric acid ester|L-TarB-NO2|SCHEMBL3226509|DTXSID70466639|1,3,2-Dioxaborolane-4,5-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

467443-01-2 | (4R, 5R)-2-(3-nitrophenyl)-1, 3, 2-dioxaborolane-4, 5-dicarboxylic Acid | 2-(3-Nitrophenyl)-1, 3, 2-dioxaborolane-4R, 5R-dicarboxylic acid | 3-Nitrophenylboronic acid L-tartaric acid ester | L-TarB-NO2 | SCHEMBL3226509 | DTXSID70466639 | 1, 3, 2-Dioxaborolane-4, 5-

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)C(=O)O)C(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: (4R,5R)-2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid
• InChIKey: DKYPDMHYDHHGRL-HTQZYQBOSA-N
• INCHI: 1S/C10H8BNO8/c13-9(14)7-8(10(15)16)20-11(19-7)5-2-1-3-6(4-5)12(17)18/h1-4,7-8H,(H,13,14)(H,15,16)/t7-,8-/m1/s1
• Isomeric SMILES: B1(O[C@H]([C@@H](O1)C(=O)O)C(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]
• WGK Germany: 3
• PubChem CID: 11460197
• Molecular Weight: 280.98

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dicarboxylic acids and derivatives Boronic acid esters Dioxaborolanes Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Oxacyclic compounds Organic metalloid salts Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Organometalloid compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Dicarboxylic acid or derivatives - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - C-nitro compound - Organic nitro compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic metalloid salt - Carbonyl group - Organic metalloid moeity - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organopnictogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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
• Flash Point(°F): 1.4 °F
• Flash Point(°C): -17 °C
• Boil Point(°C): 66° C
• Molecular Weight: 280.990 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 281.034 Da
• Monoisotopic Mass: 281.034 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 402.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

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