3-Methoxycarbonyl-5-nitrophenylboronic acid, pinacol ester - ≥98% , CAS No.957061-12-0

CAS: 957061-12-0 Cat. No.: M188746 Molecular Weight: 307.1

GRADE & PURITY ≥98%

Synonyms

methyl 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | AKOS022177651 | METHYL3-NITRO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE | EN300-1706260 | SCHEMBL310549 | BS-23123 | Methyl 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl 3-nitro-5-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | AKOS022177651 | METHYL3-NITRO-5-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)BENZOATE | EN300-1706260 | SCHEMBL310549 | BS-23123 | Methyl 3-nitro-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: KSHZAKDFKZEZJQ-UHFFFAOYSA-N
• INCHI: 1S/C14H18BNO6/c1-13(2)14(3,4)22-15(21-13)10-6-9(12(17)20-5)7-11(8-10)16(18)19/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC
• Molecular Weight: 307.1
• Reaxy-Rn: 15599038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15599038&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Boronic acid esters Dioxaborolanes Methyl esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organic metalloid salts Organooxygen compounds Hydrocarbon derivatives Organic oxides Organometalloid compounds Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Methyl ester - Organic nitro compound - Boronic acid derivative - Carboxylic acid ester - C-nitro compound - Organoheterocyclic compound - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic metalloid salt - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 307.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 307.123 Da
• Monoisotopic Mass: 307.123 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 445.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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