4-(Diethylcarbamoyl)phenylboronic Acid (contains varying amounts of Anhydride) - ≥95% , CAS No.389621-80-1

CAS: 389621-80-1 Cat. No.: B301224 Molecular Weight: 221.07 EC Number: 808-086-9

GRADE & PURITY ≥95%

Synonyms

PS-9530 | DTXSID80378416 | J-513790 | 4-(DIETHYLCARBAMOYL)BENZENEBORONIC ACID | FT-0644567 | ZCGVBHIMRVYWOH-UHFFFAOYSA-N | BORONIC ACID, [4-[(DIETHYLAMINO)CARBONYL]PHENYL]- | {4-[(diethylamino)carbonyl]phenyl}boronic acid | 4-(N,N-Diethylaminocarbonyl)phe

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-9530 | DTXSID80378416 | J-513790 | 4-(DIETHYLCARBAMOYL)BENZENEBORONIC ACID | FT-0644567 | ZCGVBHIMRVYWOH-UHFFFAOYSA-N | BORONIC ACID, [4-[(DIETHYLAMINO)CARBONYL]PHENYL]- | {4-[(diethylamino)carbonyl]phenyl}boronic acid | 4-(N, N-Diethylaminocarbonyl)phe

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193482
• Canonical Smiles: B(C1=CC=C(C=C1)C(=O)N(CC)CC)(O)O
• IUPAC Name: [4-(diethylcarbamoyl)phenyl]boronic acid
• InChIKey: ZCGVBHIMRVYWOH-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
• Isomeric SMILES: B(C1=CC=C(C=C1)C(=O)N(CC)CC)(O)O
• Molecular Weight: 221.07
• Reaxy-Rn: 8983022
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8983022&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: Benzamides
• Alternative Parents: Benzoyl derivatives Tertiary carboxylic acid amides Boronic acids Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Tertiary carboxylic acid amide - Boronic acid derivative - Boronic acid - Carboxamide group - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 142 °C
• Molecular Weight: 221.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 221.122 Da
• Monoisotopic Mass: 221.122 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 223.000
• 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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