3-Chloro-2,5,6-trimethoxyisonicotinic acid
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Basic information
- CAS
1383789-11-4- Standard SMILES
COc1nc(OC)c(OC)c(C(=O)O)c1Cl- InChIKey
OYXIUWKKALTRAS-UHFFFAOYSA-N- Molecular formula
- C9H10ClNO5
- Average molar mass
- 247.63 g/mol
- Monoisotopic mass
- 247.0247501
Names & identifiers
- Preferred name
- 3-Chloro-2,5,6-trimethoxyisonicotinic acid
- IUPAC
- 3-chloro-2,5,6-trimethoxypyridine-4-carboxylic acid
- English name
- 3-Chloro-2,5,6-trimethoxyisonicotinic acid
- Molecular formula
- C9H10ClNO5
- Molecular weight
- 247.63
Names & synonyms
3-Chloro-2,5,6-trimethoxyisonicotinic acid1383789-11-43-CHLORO-2,5,6-TRIMETHOXYPYRIDINE-4-CARBOXYLIC ACIDC9H10ClNO5MFCD223778163-Chloro-2,5,6-trimethoxyisonicotinicacid3-chloro-2,5,6-trimethoxy-pyridine-4-carboxylic acid3-Chloro-2,5,6-trimethoxyisonicotinic acid, AldrichCPR4-Pyridinecarboxylic acid, 3-chloro-2,5,6-trimethoxy-
Database identifiers
- CAS
1383789-11-4- PubChem CID
- 71300181
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 403.9 · 403.9±40.0 °C(Predicted)
- Density
- 1.382 · 1.382±0.06 g/cm3(Predicted)
- pka
- 1.93 · 1.93±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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