Basic information
- CAS
105694-45-9- Standard SMILES
O=C1OCc2c(I)cccc21- InChIKey
LSTXAZHNTPWKCX-UHFFFAOYSA-N- Molecular formula
- C8H5IO2
- Average molar mass
- 260.03 g/mol
- Monoisotopic mass
- 259.93343
Names & identifiers
- Preferred name
- 4-Iodo-1(3H)-isobenzofuranone
- IUPAC
- 4-iodo-3H-2-benzofuran-1-one
- English name
- 4-Iodo-3H-isobenzofuran-1-one
- Molecular formula
- C8H5IO2
- Molecular weight
- 260.03
Names & synonyms
105694-45-94-Iodo-1(3H)-isobenzofuranoneRefChem:2934804-iodoisobenzofuran-1(3H)-one4-Iodo-3H-isobenzofuran-1-one4-Iodo-3H-2-benzofuran-1-oneSCHEMBL32672785DTXSID2013081924-Iodo-2-benzofuran-1(3H)-one1(3H)-Isobenzofuranone, 4-iodo-
Database identifiers
- CAS
105694-45-9- PubChem CID
- 13720122
- DTXSID
DTXSID201308192
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 141 °C · 141 °C(Solv: 1,4-dioxane (123-91-1))
- Boiling point
- 396.3 · 396.3±42.0 °C(Predicted)
- Density
- 2.029 · 2.029±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers4 total
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
苏州施亚生物科技有限公司0512-0512-52358471 17715136450 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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