Ethyl 6,8-dichlorooctanoate - CAS 1070-64-0
Catalog: |
BB001963 |
Product Name: |
Ethyl 6,8-dichlorooctanoate |
CAS: |
1070-64-0 |
Synonyms: |
ethyl 6,8-dichlorooctanoate |
IUPAC Name: | ethyl 6,8-dichlorooctanoate |
Description: | Ethyl 6,8-dichlorooctanoate (CAS# 1070-64-0) is an industrial toxin as well as an intermediate product of lipoic acid synthesis. |
Molecular Weight: | 241.15 |
Molecular Formula: | C10H18Cl2O2 |
Canonical SMILES: | CCOC(=O)CCCCC(CCCl)Cl |
InChI: | InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3 |
InChI Key: | RFYDWSNYTVVKBR-UHFFFAOYSA-N |
Boiling Point: | 288.5 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.107 g/cm3 |
Appearance: | Colorless to yellowish transparent liquid |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD01711127 |
LogP: | 3.34620 |
GHS Hazard Statement: | H317: May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113429386-A | Synthetic method of R-lipoic acid | 20210709 |
CN-113185494-A | Preparation method of R-lipoic acid | 20210517 |
CN-112480065-A | Preparation method of lipoic acid impurity | 20201215 |
CN-112479878-A | Method for preparing 6, 8-dichloro ethyl caprylate | 20201127 |
CN-113354615-A | Photochemical preparation method of alpha-lipoic acid impurity A | 20200302 |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 240.0683852 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 240.0683852 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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