STEAROYL CHLORIDE
- Iupac Name：octadecanoyl chloride
- CAS No.: 112-76-5
- Molecular Weight：302.9229
- Modify Date.: 2022-11-29 09:32
- Introduction: Stearoyl Chloride is usually used in the synthesis of tumor-associated macrophages and antitumor agents. STEAROYL CHLORIDE Preparation Products And Raw materials Raw materials
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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
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- 1.3 CAS No.
- 112-76-5
- 1.4 CID
- 8212
- 1.5 EINECS(EC#)
- 204-004-5
- 1.6 Molecular Formula
- C18H35ClO (isomer)
- 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 InChIkey
- WTBAHSZERDXKKZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCCCCCCCCCCCCCCC(=O)Cl
- 1.10 Isomers Smiles
- CCCCCCCCCCCCCCCCCC(=O)Cl
2. Properties
- 2.1 Density
- 0.9
- 2.1 Melting point
- 18-22℃
- 2.1 Boiling point
- 202℃ (6 mmHg)
- 2.1 Refractive index
- n20/D 1.454(lit.)
- 2.1 Flash Point
- 165℃
- 2.1 Precise Quality
- 302.23800
- 2.1 PSA
- 17.07000
- 2.1 logP
- 7.01330
- 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 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%).
- 3.2 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 Symbol
- GHS05
- 4.1 Hazard Codes
- C
- 4.1 Signal Word
- Danger
- 4.1 Risk Statements
- R14;R34
- 4.1 Safety Statements
- S26;S36/37/39;S43;S45
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 8
- 4.1 Hazard Declaration
- H314
- 4.1 RIDADR
- UN 3261
- 4.1 Caution Statement
- P280-P305 + P351 + P338-P310
- 4.1 WGK Germany
- 2
- 4.1 RTECS
- RG2162000
- 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
7. Synthesis Route
112-76-5Total: 5 Synthesis Route
9. Other Information
- 9.0 BRN
- 639784
- 9.1 Chemical Properties
- clear yellow liquid
- 9.2 Uses
- Stearoyl Chloride is usually used in the synthesis of tumor-associated macrophages and antitumor agents.
- 9.3 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.
- 9.4 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%).
- 9.5 Storage features
- The warehouse is ventilated, low temperature and dry; stored separately from oxidants and alkalis
- 9.6 Mesh Entry Terms
- stearoyl chloride
- 9.7 Manufacturing Info
- Octadecanoyl chloride: ACTIVE
10. Computational chemical data
- Molecular Weight: 302.9229g/mol
- Molecular Formula: C18H35ClO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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==
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12. Realated Product Infomation
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