3-Carboxy-5-nitrophenylboronic acid pinacol ester - ≥97% , CAS No.377780-80-8

CAS: 377780-80-8 Cat. No.: C184130 Peso molecular: 293.08

GRADE & PURITY ≥97%

Synonyms

3-Carboxy-5-nitrophenylboronic acid pinacol ester | AKOS016001448 | CQA78080 | 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic Acid | AS-69205 | FT-0644533 | (3-Carboxy-5-nitrophenyl)boronic acid,pinacol ester | MFCD03411932 | (3-Carboxy-5-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

3-Carboxy-5-nitrophenylboronic acid pinacol ester | AKOS016001448 | CQA78080 | 3-nitro-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoic Acid | AS-69205 | FT-0644533 | (3-Carboxy-5-nitrophenyl)boronic acid, pinacol ester | MFCD03411932 | (3-Carboxy-5-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• InChIKey: OYMDMSRXMZRHPB-UHFFFAOYSA-N
• INCHI: 1S/C13H16BNO6/c1-12(2)13(3,4)21-14(20-12)9-5-8(11(16)17)6-10(7-9)15(18)19/h5-7H,1-4H3,(H,16,17)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O
• Peso molecular: 293.08
• Reaxy-Rn: 31585198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31585198&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Boronic acid esters Dioxaborolanes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxylic acids Organic oxoazanium compounds Organic metalloid salts Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organometalloid compounds Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organic metalloid moeity - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 293.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 293.107 Da
• Monoisotopic Mass: 293.107 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 430.000
• 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

XLogP3