1,4-Benzodioxane-5-carboxylic Acid - ≥98%(HPLC) , CAS No.4442-53-9

CAS: 4442-53-9 Cat. No.: B153005 Peso molecular: 180.16 Número EC: 224-670-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

SDCCGMLS-0065913.P001 | SCHEMBL251991 | EINECS 224-670-0 | 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid | 2,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid | 2,3-dihydrobenzo[1,4]dioxine-5-carboxylic acid | AC-2648 | Q27455442 | 2,3,4a,8a-tetrahydro-1,4-be

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SDCCGMLS-0065913.P001 | SCHEMBL251991 | EINECS 224-670-0 | 2, 3-Dihydro-1, 4-benzodioxin-5-carboxylic acid | 2, 3-Dihydro-benzo[1, 4]dioxine-5-carboxylic acid | 2, 3-dihydrobenzo[1, 4]dioxine-5-carboxylic acid | AC-2648 | Q27455442 | 2, 3, 4a, 8a-tetrahydro-1, 4-be

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488185531
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185531
• Sonrisas canónicas: C1COC2=C(C=CC=C2O1)C(=O)O
• IUPAC Name: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
• INCHI: 1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
• Isómeros SMILES: C1COC2=C(C=CC=C2O1)C(=O)O
• WGK Alemania: 3
• Peso molecular: 180.16
• Reaxy-Rn: 162065
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162065&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Benzenoid - Para-dioxin - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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

Propiedades químicas y físicas

• Punto de fusión (°C): 192 °C
• Peso molecular: 180.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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