Basic information
- CAS
67031-62-3- Standard SMILES
O=CNc1c(I)c(NC=O)c(I)c(C(=O)O)c1I- InChIKey
LZVYTVQEXANZSA-UHFFFAOYSA-N- Molecular formula
- C9H5I3N2O4
- Average molar mass
- 585.86 g/mol
- Monoisotopic mass
- 585.7383
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-bis(formamido)-2,4,6-triiodo-
- IUPAC
- 3,5-diformamido-2,4,6-triiodobenzoic acid
- English name
- 3,5-Bis(formylamino)-2,4,6-triiodobenzoic acid
- Molecular formula
- C9H5I3N2O4
- Molecular weight
- 585.86
Names & synonyms
BENZOIC ACID, 3,5-BIS(FORMAMIDO)-2,4,6-TRIIODO-67031-62-3DTXSID20217299RefChem:1079025DTXCID701397903,5-Diformamido-2,4,6-triiodobenzoic acidNIOSH/DG85595003,5-Diformylamino-2,4,6-trijodbenzoesaeureDG85595000Benzoic acid, 3,5-diformamido-2,4,6-triiodo-3,5-Diformylamino-2,4,6-trijodbenzoesaeure [German]BRN 3405167
Show more names
3,5-Bis(formylamino)-2,4,6-triiodobenzoic acidBenzoic acid, 3,5-bis(formylamino)-2,4,6-triiodo-
3,5-Bis(formamido)-2,4,6-triiodobenzoic acid
Database identifiers
- CAS
67031-62-3- PubChem CID
- 48922
- DTXSID
DTXSID20217299- Nikkaji
- J73.878F
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 721.2 · 721.2±60.0 °C(Predicted)
- Density
- 2.904 · 2.904±0.06 g/cm3(Predicted)
- pka
- 0.96 · 0.96±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…