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Isocoumarin

Isocoumarin structure

Isocoumarin 

structure
  • CAS No:

    491-31-6

  • Formula:

    C9H6O2

  • Chemical Name:

    Isocoumarin

  • Synonyms:

    1H-2-Benzopyran-1-one;Isocoumarin;Benzoic acid,2-(2-hydroxyethenyl)-,δ-lactone;3,4-Benzo-2-pyrone;1H-Isochromen-1-one

Description

ChEBI: The simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1.


Isocoumarin is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene.|Compounds that differ from COUMARINS in having the positions of the ring and ketone oxygens reversed so the keto oxygen is at the 1-position of the molecule.

Isocoumarin Basic Attributes

146.14300

146.14

SR89982S3E

DTXSID8060080

Characteristics

30.21000

1.79300

1.248 g/cm3

47 °C

286 °C

103.5ºC

1.594

Safety Information

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

1-Isochromen-1-ones

Isocoumarin Use and Manufacturing

1H-2-Benzopyran-1-one: INACTIVE

Computed Properties

Molecular Weight:146.14
XLogP3:1.9
Hydrogen Bond Acceptor Count:2
Exact Mass:146.036779430
Monoisotopic Mass:146.036779430
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:196
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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