3-(Butylaminocarbonyl)phenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.397843-70-8

CAS: 397843-70-8 Cat. No.: B184282 Molecular Weight: 221.1 EC Number: 813-451-0

GRADE & PURITY ≥98%

Synonyms

3-(N-BUTYLAMINOCARBONYL)PHENYLBORONIC ACID | AS-64633 | 3-(Butylaminocarbonyl)benzeneboronic acid | D71313 | SCHEMBL177577 | [3-(butylcarbamoyl)phenyl]boronic Acid | MFCD04115691 | (3-(Butylcarbamoyl)phenyl)boronicacid | 3-(Butylaminocarbonyl)phenylboroni

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(N-BUTYLAMINOCARBONYL)PHENYLBORONIC ACID | AS-64633 | 3-(Butylaminocarbonyl)benzeneboronic acid | D71313 | SCHEMBL177577 | [3-(butylcarbamoyl)phenyl]boronic Acid | MFCD04115691 | (3-(Butylcarbamoyl)phenyl)boronicacid | 3-(Butylaminocarbonyl)phenylboroni

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762667
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762667
• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)NCCCC)(O)O
• IUPAC Name: [3-(butylcarbamoyl)phenyl]boronic acid
• InChIKey: UMTGJEHDHSYNMS-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO3/c1-2-3-7-13-11(14)9-5-4-6-10(8-9)12(15)16/h4-6,8,15-16H,2-3,7H2,1H3,(H,13,14)
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)NCCCC)(O)O
• Molecular Weight: 221.1
• Reaxy-Rn: 8987037
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8987037&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 Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid derivative - Boronic acid - Secondary carboxylic acid amide - Carboxamide group - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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

• Melt Point(°C): 216-224°C
• Molecular Weight: 221.060 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.122 Da
• Monoisotopic Mass: 221.122 Da
• Topological Polar Surface Area: 69.600 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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