Basic information
- CAS
100850-30-4- Standard SMILES
CCOC(=O)C(CC)Cc1c(I)cc(I)c(N)c1I- InChIKey
OBQUJIRCCAHNMD-UHFFFAOYSA-N- Molecular formula
- C13H16I3NO2
- Average molar mass
- 598.98 g/mol
- Monoisotopic mass
- 598.8315
Names & identifiers
- Preferred name
- Ethyl iopanoate
- IUPAC
- ethyl 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate
- English name
- ethyl 2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoate
- Molecular formula
- C13H16I3NO2
- Molecular weight
- 598.99
Names & synonyms
Ethyl iopanoate100850-30-4RefChem:138958ethyl 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoateDTXSID00905809OBQUJIRCCAHNMD-UHFFFAOYSA-NBenzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, ethyl esterethyl 2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoateBenzenepropanoic acid, 3-amino-α-ethyl-2,4,6-triiodo-, ethyl ester
Database identifiers
- CAS
100850-30-4- PubChem CID
- 127664
- DTXSID
DTXSID00905809- Nikkaji
- J592.386G
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Boiling point
- 497.7 · 497.7±45.0 °C(Predicted)
- Density
- 2.161 · 2.161±0.06 g/cm3(Predicted)
- pka
- -0.45 · -0.45±0.10(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
1 records
Compound notes
Loading…