Basic information
- CAS
83004-97-1- Standard SMILES
CCCCCCCOC(=O)C(Cl)Cl- InChIKey
DABKLGRTFPUJHU-UHFFFAOYSA-N- Molecular formula
- C9H16Cl2O2
- Average molar mass
- 227.12 g/mol
- Monoisotopic mass
- 226.0527351
Names & identifiers
- Preferred name
- Heptyl dichloroacetate
- IUPAC
- heptyl 2,2-dichloroacetate
Names & synonyms
Dichloroacetic acid, heptyl esterHeptyl dichloroacetate83004-97-1Acetic acid, dichloro-, heptyl ester1-Heptanol, dichloroacetateDTXSID00335066RefChem:347309DTXCID50286155DABKLGRTFPUJHU-UHFFFAOYSA-Nn-heptyl dichloroacetateHeptyl dichloroacetate #SCHEMBL18252664
Database identifiers
- CAS
83004-97-1- PubChem CID
- 522794
- DTXSID
DTXSID00335066
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 138
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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