[4-(Diethylcarbamoyl)-2-methoxy]phenylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.913835-34-4

CAS: 913835-34-4 Cat. No.: D188080 Molecular Weight: 251.1 PubChem CID: 44119164

GRADE & PURITY ≥97%

Synonyms

MFCD09027199 | [4-(Diethylcarbamoyl)-2-methoxyphenyl]boronic acid | 4-(diethylcarbamoyl)-2-methoxyphenylboronic acid | (4-(Diethylcarbamoyl)-2-methoxyphenyl)boronicacid | BS-24823 | AKOS015893863 | [4-(Diethyl carbamoyl)-2-methoxy]phenylboronic acid | A86

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD09027199 | [4-(Diethylcarbamoyl)-2-methoxyphenyl]boronic acid | 4-(diethylcarbamoyl)-2-methoxyphenylboronic acid | (4-(Diethylcarbamoyl)-2-methoxyphenyl)boronicacid | BS-24823 | AKOS015893863 | [4-(Diethyl carbamoyl)-2-methoxy]phenylboronic acid | A86

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200945
• Canonical Smiles: B(C1=C(C=C(C=C1)C(=O)N(CC)CC)OC)(O)O
• IUPAC Name: [4-(diethylcarbamoyl)-2-methoxyphenyl]boronic acid
• InChIKey: VKKSSTUUJZQAQY-UHFFFAOYSA-N
• INCHI: 1S/C12H18BNO4/c1-4-14(5-2)12(15)9-6-7-10(13(16)17)11(8-9)18-3/h6-8,16-17H,4-5H2,1-3H3
• Isomeric SMILES: B(C1=C(C=C(C=C1)C(=O)N(CC)CC)OC)(O)O
• PubChem CID: 44119164
• Molecular Weight: 251.1

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: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Tertiary amines Boronic acids Amino acids and derivatives Organic metalloid salts Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Boronic acid derivative - Boronic acid - Carboxamide group - Organic metalloid salt - Carboxylic acid derivative - Ether - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Amine - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 251.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 251.133 Da
• Monoisotopic Mass: 251.133 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 271.000
• 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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