Basic information
- CAS
37079-08-6- Standard SMILES
CC(C)COC(=O)C(Cl)Cl- InChIKey
XLKJPQKUATYFQJ-UHFFFAOYSA-N- Molecular formula
- C6H10Cl2O2
- Average molar mass
- 185.05 g/mol
- Monoisotopic mass
- 184.0057849
Names & identifiers
- Preferred name
- Isobutyl dichloroacetate
- IUPAC
- 2-methylpropyl 2,2-dichloroacetate
- English name
- Dichloroacetic acid 2-methylpropyl ester
- Molecular formula
- C6H10Cl2O2
- Molecular weight
- 185.0484
Names & synonyms
Isobutyl dichloroacetate37079-08-6Dichloroacetic acid 2-methylpropyl esterdichloro-acetic acid isobutyl esterIsobutyl dichloroacetate #2-Methylpropyl dichloroacetateSCHEMBL27926178DTXSID20190573XLKJPQKUATYFQJ-UHFFFAOYSA-NAcetic acid, dichloro, isobutyl esterDichloroacetic acid, 2-methylpropyl esterAcetic acid, dichloro, 2-methylpropyl ester
Database identifiers
- CAS
37079-08-6- PubChem CID
- 142133
- DTXSID
DTXSID20190573- Nikkaji
- J43.528G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Boiling point
- 264.52 °C · 264.52°C (rough estimate)
- Density
- 1.2968 · 1.2968 (rough estimate)
- refractive index
- 1.4623 · 1.4623 (estimate)
Chemistry & industry
Suppliers1 total
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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