3-Borono-2-methoxybenzoic acid - ≥98% , CAS No.913836-10-9

CAS: 913836-10-9 Cat. No.: B188131 Formule: C₈H₉BO₅ Poids moléculaire: 195.97 Numéro CE: 691-158-5

GRADE & PURITY ≥98%

Synonyms

A860483 | 3-CARBOXY-2-METHOXYBENZENEBORONIC ACID 98% | Benzoicacid, 3-borono-2-methoxy- | 3-(dihydroxyboranyl)-2-methoxybenzoic acid | MFCD09027237 | 3-Borono-2-methoxybenzoicacid | 3-Carboxy-2-methoxyphenylboronic acid | AS-47697 | QUWLFFYGKXZCER-UHFFFAO

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

A860483 | 3-CARBOXY-2-METHOXYBENZENEBORONIC ACID 98% | Benzoicacid, 3-borono-2-methoxy- | 3-(dihydroxyboranyl)-2-methoxybenzoic acid | MFCD09027237 | 3-Borono-2-methoxybenzoicacid | 3-Carboxy-2-methoxyphenylboronic acid | AS-47697 | QUWLFFYGKXZCER-UHFFFAO

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528759153

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759153

Sourires canoniques

B(C1=C(C(=CC=C1)C(=O)O)OC)(O)O

IUPAC Name

3-borono-2-methoxybenzoic acid

InChIKey

QUWLFFYGKXZCER-UHFFFAOYSA-N

INCHI

1S/C8H9BO5/c1-14-7-5(8(10)11)3-2-4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)

Isomères SMILES

B(C1=C(C(=CC=C1)C(=O)O)OC)(O)O

Poids moléculaire

195.97

Reaxy-Rn

19090860

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19090860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Boronic acids Organic metalloid salts Carboxylic acids Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Boronic acid - Boronic acid derivative - Ether - Carboxylic acid - Carboxylic acid derivative - Organic metalloid salt - Organooxygen compound - Organic metalloid moeity - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 195.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 196.054 Da
• Monoisotopic Mass: 196.054 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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