Encyclopedia / Organic Intermediate / Agrochemical Intermediates / Pharmaceutical Intermediates

STEAROYL CHLORIDE

CAS：112-76-5
MW:302.9229
MF：C18H35ClO

Stearoyl Chloride is usually used in the synthesis of tumor-associated macrophages and antitumor agents. STEAROYL CHLORIDE Preparation Products And Raw materials Raw materials View more+

Email Tweet Share

Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: STEAROYL CHLORIDE

1.2 Synonyms: 1-octadecanecarboxylic chloride; EINECS 204-004-5; MFCD00000744; n-octadecanoic acid chloride; Octadecanoic acid,chloride; Octadecanoyl chlorid; Octadecanoyl chloride; stearic acid chloride; Stearic cgkirude; Stearic chloride; Stearoyl chlorid; Stearoyl chloride,Octadecanoyl chloride; Stearyl chloride;

View all

1.3 CAS No.: 112-76-5

1.4 CID: 8212

1.5 EINECS: 204-004-5

1.6 Molecular Formula: C18H35ClO

1.7 Inchi: InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3

1.8 InChkey: WTBAHSZERDXKKZ-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)Cl

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCC(=O)Cl

2. Properties

2.1 Appearance: strongly brown liquid

2.2 Chemical Properties: clear yellow liquid

2.3 Color/Form: strongly brown

2.4 Water Solubility: hydrolysis;SOL IN HYDROCARBONS AND ETHERS

2.5 Spectral Properties: INDEX OF REFRACTION: 1.4523 @ 24 DEG C/D
IR: 14298 (Sadtler Research Laboratories Prism Collection)

2.6 StorageTemp: ?20°C

3. Use and Manufacturing

3.1 Description: Stearoyl chloride (CAS 112-76-5) is a colorless to pale yellow liquid with a pungent odor. It has a basic structure consisting of a stearic acid molecule with a chlorine atom replacing one of the hydrogen atoms. This chemical is insoluble in water but soluble in organic solvents such as ethanol and ether. Stearoyl chloride exhibits physical properties such as a boiling point of 232-234°C and a density of 1.02 g/cm3.

Applicable fields
Stearoyl chloride finds applications in various fields due to its reactivity and functional properties.

Pharmaceutical Industry: In the pharmaceutical industry, stearoyl chloride is used as a reagent in the synthesis of various compounds. It is commonly employed in the production of esters, which are important intermediates in the synthesis of pharmaceutical drugs.

Chemical Industry: Stearoyl chloride is utilized in the chemical industry for the production of surfactants, lubricants, and plasticizers. It acts as a raw material in the synthesis of these compounds, contributing to their functional properties.

Storage Conditions
Store in a cool, dry place.

View all

3.2 Methods of Manufacturing: Mix stearic acid with dimethylformamide, add a catalyst, and react with phosgene.?Then nitrogen gas is used to drive off the hydrogen chloride and excess phosgene generated by the reaction, and the vacuum distillation is performed to obtain the finished product.?Raw material consumption quota: 970kg/t of stearic acid, 420kg/t of phosgene (98%), 10kg/t of dimethylformamide (98%), and 400kg/t of liquid alkali (30%).

View all

3.3 Usage: Stearoyl Chloride is usually used in the synthesis of tumor-associated macrophages and antitumor agents. STEAROYL CHLORIDE Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Toxicity: Oral-rat LD50: 7500 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Corrosive to metals, Category 1

Skin irritation, Category 2

Skin sensitization, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H290 May be corrosive to metals H315 Causes skin irritation H317 May cause an allergic skin reaction
Precautionary statement(s)
Prevention	P234 Keep only in original packaging. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace.
Response	P390 Absorb spillage to prevent material damage. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P333+P313 If skin irritation or rash occurs: Get medical advice/attention.
Storage	P406 Store in a corrosion resistant/...container with a resistant inner liner.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

112-76-5Total: 5 Synthesis Route

57-11-4 1298 Suppliers

112-76-5 53 Suppliers

822-16-2 181 Suppliers

112-76-5 53 Suppliers

View all

8. Precursor and Product

precursor:

822-16-2

57-11-4

79-37-8

6136-89-6

75-44-5

product:

124-30-1

111-60-4

112-88-9

110-30-5

124-26-5

638-66-4

102-88-5

638-08-4

629-83-4

112-92-5

9. Computed Properties

Molecular Weight：302.9229g/mol
Molecular Formula：C₁₈H₃₅ClO
Compound Is Canonicalized：True
XLogP3-AA：302.2376434
Monoisotopic Mass：302.2376434
Complexity：204
Rotatable Bond Count：16
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：20
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：AAADcfB4IAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACAKAgAACAAAAAAAIAEAYAAAAAAAAAAAAAAEAAgAAABIBAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

BRN: 639784

Chemical Properties: clear yellow liquid

Uses: Stearoyl Chloride is usually used in the synthesis of tumor-associated macrophages and antitumor agents.

Uses: Stearoyl chloride was used in the synthesis of 4-fluoroceramide. It was also used in the preparation of shimofuridin analogs: 2′-O-(4-O-stearoyl-alpha-L-fucopyranosyl)thymidine and -uridine.

Storage Conditions: Mix stearic acid with dimethylformamide, add a catalyst, and react with phosgene.?Then nitrogen gas is used to drive off the hydrogen chloride and excess phosgene generated by the reaction, and the vacuum distillation is performed to obtain the finished product.?Raw material consumption quota: 970kg/t of stearic acid, 420kg/t of phosgene (98%), 10kg/t of dimethylformamide (98%), and 400kg/t of liquid alkali (30%).

View all