Basic information
- CAS
91719-58-3- Standard SMILES
CC(=O)Oc1ccc(C=C2N=C(C)OC2=O)cc1I- InChIKey
NMQDZWVIFZXAMG-UHFFFAOYSA-N- Molecular formula
- C13H10INO4
- Average molar mass
- 371.13 g/mol
- Monoisotopic mass
- 370.96546
Names & identifiers
- Preferred name
- 4-(4-Acetoxy-3-iodobenzal)-2-methyl-5-oxazolone
- IUPAC
- [2-iodo-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
- English name
- 4-(4-ACETOXY-3-IODOBENZAL)-2-METHYL-5-OXAZOLONE
- Molecular formula
- C13H10INO4
- Molecular weight
- 371.13
Names & synonyms
4-(4-Acetoxy-3-iodobenzal)-2-methyl-5-oxazolone91719-58-3[2-iodo-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] AcetateAKOS030254296AB17375DB-2625864-(4-Hydroxy-3-iodobenzylidene)-2-Methyl-2-oxazolin-5-one Acetate5(4H)-Oxazolone, 4-[[4-(acetyloxy)-3-iodophenyl]methylene]-2-methyl-
Database identifiers
- CAS
91719-58-3- PubChem CID
- 4592335
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 458
Physicochemical properties
- Melting point
- 170 · 170-173°C
- Boiling point
- 438.5 · 438.5±55.0 °C(Predicted)
- Density
- 1.74 · 1.74±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer
- solubility
- Dichloromethane, Ethanol, Ethyl Acetate, Methanol
- form
- Solid
- pka
- 0.6 · 0.60±0.20(Predicted)
- color
- Yellow
Chemistry & industry
Suppliers5 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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