3a,4,7,7a-Tetrahydro-2-benzofuran-1(3h)-one

HCID 265102

Notes Reactions

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Basic information

CAS: 14679-41-5
Standard SMILES: O=C1OCC2CC=CCC12
InChIKey: AOPUFOXDCYPIBN-UHFFFAOYSA-N
Molecular formula: C8H10O2
Average molar mass: 138.16 g/mol
Monoisotopic mass: 138.06807956

Names & identifiers

Preferred name: 3a,4,7,7a-Tetrahydro-2-benzofuran-1(3h)-one
IUPAC: 3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

Names & synonyms

14679-41-53a,4,7,7a-tetrahydro-2-benzofuran-1(3h)-one77210-71-0NSC1009083a,4,7,7a-tetrahydro-3H-isobenzofuran-1-oneSCHEMBL3768071DTXSID40932917AOPUFOXDCYPIBN-UHFFFAOYSA-NNSC292898NSC-100908NSC-2928984,7,3a,7a-tetrahydroisobenzofuran-1(3H)-one

Database identifiers

CAS: 14679-41-5、77210-71-0
PubChem CID: 265102
DTXSID: DTXSID40932917
Nikkaji: J464.752A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 184

Related reactions

3 records

New reaction record

HRID 566431As productuspto-grants-2001_01

HRID 952620As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 2148058As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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