8-CHLORO-OCTANOIC ACID ETHYL ESTER
- Iupac Name：ethyl 8-chlorooctanoate
- CAS No.: 105484-55-7
- Molecular Weight：206.71
- Modify Date.: 2022-11-24 01:23
1. Names and Identifiers
- 1.1 Name
- 8-CHLORO-OCTANOIC ACID ETHYL ESTER
- 1.2 Synonyms
8-CHLORO-OCTANOIC ACID ETHYL ESTER CLEO Ethyl 8-chlorooctanoate Octanoic acid, 8-chloro-, ethyl ester
- 1.3 CAS No.
- 105484-55-7
- 1.4 CID
- 11344782
- 1.5 EINECS(EC#)
- 600-658-4
- 1.6 Molecular Formula
- C10H19ClO2 (isomer)
- 1.7 Inchi
- InChI=1S/C10H19ClO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3
- 1.8 InChkey
- HNHPPZMCJLFGRP-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOC(=O)CCCCCCCCl
- 1.10 Isomers Smiles
- CCOC(=O)CCCCCCCCl
2. Properties
- 2.1 Density
- 0.991
- 2.1 Boiling point
- 251.5°C at 760 mmHg
- 2.1 Refractive index
- 1.44
- 2.1 Flash Point
- 107.5°C
- 2.1 Precise Quality
- 206.10700
- 2.1 PSA
- 26.30000
- 2.1 logP
- 3.12890
3. Safety and Handling
- 3.1 Hazard Declaration
- H412
- 3.1 Caution Statement
- P273, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | H412 Harmful to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P273 Avoid release to the environment. |
| Response | none |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
105484-55-7Total: 2 Synthesis Route
8. Computational chemical data
- Molecular Weight: 206.71g/mol
- Molecular Formula: C10H19ClO2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- Exact Mass: 206.1073575
- Monoisotopic Mass: 206.1073575
- Complexity: 126
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 13
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACAOggEICCAAABAAIAACQCAAAAAAAAAAAAAEAAgAAABIBAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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