2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid - ≥98% , CAS No.55453-89-9

CAS: 55453-89-9 Cat. No.: C193907 Formule: C₁₆H₁₄O₅ Poids moléculaire: 286.28 Numéro CE: 693-275-7

QUALITÉ & PURETÉ ≥98%

Synonyms

AKOS015999231 | Benzeneacetic acid, 4-[(2-carboxyphenyl)methoxy]- | 2-((4-(Carboxymethyl)phenoxy)methyl)benzoicacid | 2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid | AS-10580 | 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid | 4-(2-carboxybenzyloxy)ph

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

AKOS015999231 | Benzeneacetic acid, 4-[(2-carboxyphenyl)methoxy]- | 2-((4-(Carboxymethyl)phenoxy)methyl)benzoicacid | 2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid | AS-10580 | 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid | 4-(2-carboxybenzyloxy)ph

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(=O)O)C(=O)O

IUPAC Name

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid

InChIKey

BCYWXPITXHFIQM-UHFFFAOYSA-N

INCHI

1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

Isomères SMILES

C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(=O)O)C(=O)O

Poids moléculaire

286.28

Reaxy-Rn

2390842

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2390842&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 286.280 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 286.084 Da
• Monoisotopic Mass: 286.084 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• 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