(4-((Cyanomethyl)carbamoyl)phenyl)boronic acid（contains varying amounts of Anhydride） - ≥98% , CAS No.1056636-11-3

CAS: 1056636-11-3 Cat. No.: C586263 Molecular Weight: 203.99 EC Number: 805-436-2

GRADE & PURITY ≥98%

Synonyms

{4-[(cyanomethyl)carbamoyl]phenyl}boronic acid | SCHEMBL2861229 | [4-(cyanomethylcarbamoyl)phenyl]boronic acid | A1-24360 | (4-((Cyanomethyl)carbamoyl)phenyl)boronicacid | 4-cyanomethylcarbamoylphenylboronic acid | AKOS025405169 | A906031 | MFCD24566607 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

{4-[(cyanomethyl)carbamoyl]phenyl}boronic acid | SCHEMBL2861229 | [4-(cyanomethylcarbamoyl)phenyl]boronic acid | A1-24360 | (4-((Cyanomethyl)carbamoyl)phenyl)boronicacid | 4-cyanomethylcarbamoylphenylboronic acid | AKOS025405169 | A906031 | MFCD24566607 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772501
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772501
• Canonical Smiles: B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O
• IUPAC Name: [4-(cyanomethylcarbamoyl)phenyl]boronic acid
• InChIKey: XHRYRSBKDZTAEB-UHFFFAOYSA-N
• INCHI: 1S/C9H9BN2O3/c11-5-6-12-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,14-15H,6H2,(H,12,13)
• Isomeric SMILES: B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O
• Molecular Weight: 203.99
• Reaxy-Rn: 18462372
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18462372&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 Nitriles Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic metalloid salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Cyanide - 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

• Molecular Weight: 203.990 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 204.071 Da
• Monoisotopic Mass: 204.071 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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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