3-Iodomandelic acid
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Basic information
- CAS
873963-87-2- Standard SMILES
O=C(O)C(O)c1cccc(I)c1- InChIKey
PWFDYHFRJKSBQO-UHFFFAOYSA-N- Molecular formula
- C8H7IO3
- Average molar mass
- 278.04 g/mol
- Monoisotopic mass
- 277.94399
Names & identifiers
- Preferred name
- 3-Iodomandelic acid
- IUPAC
- 2-hydroxy-2-(3-iodophenyl)acetic acid
- English name
- 3-iodomandelic acid
- Molecular formula
- C8H7IO3
- Molecular weight
- 278.05
Names & synonyms
3-Iodomandelic acid873963-87-22-hydroxy-2-(3-iodophenyl)acetic acid3-IodomandelicacidSCHEMBL21807067DB-134880C90764EN300-3017351Z1269151011α-Hydroxy-3-iodobenzeneacetic acidBenzeneacetic acid, α-hydroxy-3-iodo-
Database identifiers
- CAS
873963-87-2- PubChem CID
- 23423235
- Nikkaji
- J135.734D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 400.9 · 400.9±35.0 °C(Predicted)
- Density
- 2.026 · 2.026±0.06 g/cm3(Predicted)
- pka
- 3.25 · 3.25±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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