Ethyl diatrizoate
Basic information
- CAS
2168-75-4- Standard SMILES
CCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I- InChIKey
OBISGMNJKBVZBT-UHFFFAOYSA-N- Molecular formula
- C13H13I3N2O4
- Average molar mass
- 641.97 g/mol
- Monoisotopic mass
- 641.8009
Names & identifiers
- Preferred name
- Ethyl diatrizoate
- IUPAC
- ethyl 3,5-diacetamido-2,4,6-triiodobenzoate
- English name
- ethyl diatrizoate
- Molecular formula
- C13H13I3N2O4
- Molecular weight
- 641.97
Names & synonyms
Ethyl diatrizoate2168-75-4DIATRIZOATE ETHYL85KD8I5N2UDTXSID70176069WIN-8883RefChem:138909DTXCID4098560ethyl 3,5-diacetamido-2,4,6-triiodobenzoateUNII-85KD8I5N2USCHEMBL332859Win 8883
Show more names
Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, ethyl ester
SCHEMBL8230945DIATRIZOIC ACID, ETHYL ESTERWIN 05316ethyl 3,5-bis(acetylamino)-2,4,6-triiodobenzoateethyl-3,5-bis(acetylamino)-2,4,6-triiodobenzoateQ27269652Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, ethyl ester3,5-DIACETAMIDO-2,4,6-TRIIODO-BENZOIC ACID ETHYL ESTER
Database identifiers
- CAS
2168-75-4- PubChem CID
- 16567
- DTXSID
DTXSID70176069- UNII
- 85KD8I5N2U
- Nikkaji
- J705.161A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Melting point
- 258 · 258-266 °C
- Boiling point
- 611.6 · 611.6±55.0 °C(Predicted)
- Density
- 2.324 · 2.324±0.06 g/cm3(Predicted)
- pka
- 11.68 · 11.68±0.70(Predicted)
- FDA UNII
- 85 KD8I5N2U · 85KD8I5N2U
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Related reactions
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Compound notes
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