1-Isochromanone - ≥98%(GC) , CAS No.4702-34-5

CAS: 4702-34-5 Cat. No.: I157658 Formula: C₉H₈O₂ Peso molecolare: 148.16 Numero EC: 225-179-4

GRADE & PURITY ≥98%(GC)

Synonyms

3,4-Dihydro-1H-2-benzopyran-1-one | 1-oxo-isochroman | EINECS 225-179-4 | MFCD00799232 | 1-isochromanone | 3,4-dihydroisocoumarin | Q27109811 | UNII-994Y8F08R6 | 994Y8F08R6 | SCHEMBL75814 | Isocoumarin, 3,4-dihydro- | isochroman-1-one | A827129 | EN300-65

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

3,4-Dihydro-1H-2-benzopyran-1-one | 1-oxo-isochroman | EINECS 225-179-4 | MFCD00799232 | 1-isochromanone | 3,4-dihydroisocoumarin | Q27109811 | UNII-994Y8F08R6 | 994Y8F08R6 | SCHEMBL75814 | Isocoumarin, 3,4-dihydro- | isochroman-1-one | A827129 | EN300-65

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488185575

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185575

Sorrisi canonici

C1COC(=O)C2=CC=CC=C21

IUPAC Name

3,4-dihydroisochromen-1-one

InChIKey

XVTAQSGZOGYIEY-UHFFFAOYSA-N

INCHI

1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

Isomeri SMILES

C1COC(=O)C2=CC=CC=C21

Peso molecolare

148.16

Reaxy-Rn

124656

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• External Descriptors: dihydroisocoumarins

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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.57
• Punto di infiammabilità (°C): 132 °C
• Punto di ebollizione (°C): 160°C/11mmHg(lit.)
• Peso molecolare: 148.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 148.052 Da
• Monoisotopic Mass: 148.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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