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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Organic Intermediates
8-CHLORO-OCTANOIC ACID ETHYL ESTER structure
8-CHLORO-OCTANOIC ACID ETHYL ESTER structure

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

7. Precursor and Product
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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