Basic information
- CAS
2020-25-9- Standard SMILES
O=C(CCCCCCCCC#CI)Oc1ccccc1- InChIKey
YXYXRFVXKCHITA-UHFFFAOYSA-N- Molecular formula
- C17H21IO2
- Average molar mass
- 384.25 g/mol
- Monoisotopic mass
- 384.05863
Overview
Phenyliodoundecynoate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- Phenyliodoundecynoate
- IUPAC
- phenyl 11-iodoundec-10-ynoate
- English name
- phenyl 11-iodoundec-10-ynoate
- Molecular formula
- C17H21IO2
- Molecular weight
- 384.25
Names & synonyms
phenyliodoundecynoate2020-25-9phenyl 11-iodoundec-10-ynoatePhenyl 11-iodo-10-undecynoatePhenyliodoundecynoate [JAN]UNII-VXD0H11TQ7VXD0H11TQ7DTXSID904877811-Iodoundecynoic acid phenyl esterNCGC00183856-01Phenyliodoundecynoate (JAN)10-Undecynoic acid, 11-iodo-, phenyl ester
Show more names
Phenyl 11-iodo-10-undecynate11-Iodo-10-undecynoic acid phenyl ester
SCHEMBL4016354CHEMBL2106908DTXCID9028704NIOSH/YQ3685000CHEBI:31994YXYXRFVXKCHITA-UHFFFAOYSA-NTox21_113254CAS-2020-25-9
Database identifiers
- CAS
2020-25-9- PubChem CID
- 4783
- DTXSID
DTXSID9048778- ChEMBL
CHEMBL2106908- ChEBI
CHEBI:31994- UNII
- VXD0H11TQ7
- Nikkaji
- J186.731H
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Boiling point
- 439.1 · 439.1±28.0 °C(Predicted)
- Density
- 1.383 · 1.383±0.06 g/cm3(Predicted)
- FDA UNII
- 0 H11TQ7 · VXD0H11TQ7
Chemistry & industry
Suppliers1 total
上海石洋化工有限公司021-56795766 · [email protected]
Additional notes
DefinitionChEBI: Phenyliodoundecynoate is a benzoate ester and a member of phenols.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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