Isocoumarin

HCID 68108
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Basic information

CAS
491-31-6
Standard SMILES
O=c1occc2ccccc12
InChIKey
IQZZFVDIZRWADY-UHFFFAOYSA-N
Molecular formula
C9H6O2
Average molar mass
146.14 g/mol
Monoisotopic mass
146.03677943

Overview

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.

Names & identifiers

Preferred name
Isocoumarin
IUPAC
isochromen-1-one
English name
1H-2-Benzopyran-1-one
Molecular formula
C9H6O2
Molecular weight
146.14

Names & synonyms

Isocoumarin1H-2-Benzopyran-1-one1H-isochromen-1-oneisochromen-1-one3,4-Benzo-2-pyroneUNII-SR89982S3ESR89982S3EDTXSID8060080CHEBI:38759Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactoneRefChem:149215DTXCID6040666
Show more names
ISOCUMARINE2,1-benzopyrone3,4-Dehydro-1-isochromanone
835-104-2491-31-6MFCD08061387IsocoumarinsSCHEMBL62806SCHEMBL76183CHEMBL457811SCHEMBL1261253

Database identifiers

CAS
491-31-6
PubChem CID
68108
DTXSID
DTXSID8060080
ChEMBL
CHEMBL457811
ChEBI
CHEBI:38759
UNII
SR89982S3E
EC Number
835-104-2
Nikkaji
J6.053D

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
47 °C · 47°C
Boiling point
286 °C · 286°C (estimate)
Density
1.1674 · 1.1674 (rough estimate)
refractive index
1.51 · 1.5100 (estimate)
LogP
1.994 · 1.994 (est)
FDA UNII
89982 S3E · SR89982S3E

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 1H-2-Benzopyran-1-one
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca
TSCA listed
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H319-H315-H302-H335
Precautionary statements
P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1H-2-Benzopyran-1-one: INACTIVE

Upstream & downstream products

Suppliers23 total

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Additional notes

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

Related reactions

3 records
New reaction record

Compound notes

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