Isochroman-4-ol - ≥95% , CAS No.20924-57-6

CAS: 20924-57-6 Cat. No.: I192005 Molecular Weight: 150.17

GRADE & PURITY ≥95%

Synonyms

IXFIRBDJVKBOFO-UHFFFAOYSA-N | 3,4-DIHYDRO-1H-ISOCHROMEN-4-OL | A879348 | FT-0748471 | DTXSID80726392 | MFCD13190378 | DS-16615 | EN300-90064 | SCHEMBL3167798 | 3,4-Dihydro-1H-2-benzopyran-4-ol; 3,4-Dihydro-1H-isochromen-4-ol | 1H-2-Benzopyran-4-ol, 3,4-di

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

IXFIRBDJVKBOFO-UHFFFAOYSA-N | 3, 4-DIHYDRO-1H-ISOCHROMEN-4-OL | A879348 | FT-0748471 | DTXSID80726392 | MFCD13190378 | DS-16615 | EN300-90064 | SCHEMBL3167798 | 3, 4-Dihydro-1H-2-benzopyran-4-ol; 3, 4-Dihydro-1H-isochromen-4-ol | 1H-2-Benzopyran-4-ol, 3, 4-di

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C2=CC=CC=C2CO1)O
• IUPAC Name: 3,4-dihydro-1H-isochromen-4-ol
• InChIKey: IXFIRBDJVKBOFO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
• Isomeric SMILES: C1C(C2=CC=CC=C2CO1)O
• Molecular Weight: 150.17
• Reaxy-Rn: 1367497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1367497&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Benzenoids Secondary alcohols Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Benzenoid - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: 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: 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: 150.170 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1