Vinylene carbonate

Iupac Name：1,3-dioxol-2-one

Molecular Weight：86.04618

Modify Date.: 2022-10-26 21:50

Introduction: Lithium battery additive, monomer of biodegradable material.Used as organic synthesis intermediate and lithium battery electrolyte additive. View more+

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1. Names and Identifiers

1.1 Name: Vinylene carbonate
1.2 Synonyms: 1,3-Dioxol-2-one 1,3-Dioxol-2-one (9CI) EINECS 212-825-5 MFCD00005380 The ethylene carbonate Vinylene carbonate contains Vinylene carbote WITH HYDROQUINONE

1.3 CAS No.: 872-36-6

1.4 CID: 13385

1.5 EINECS(EC#): 212-825-5

1.6 Molecular Formula: C3H2O3 (isomer)

1.7 Inchi: InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H

1.8 InChkey: VAYTZRYEBVHVLE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=COC(=O)O1

1.10 Isomers Smiles: C1=COC(=O)O1

2. Properties

2.1 Density: 1.355

2.1 Melting point: 19-22℃

2.1 Boiling point: 162℃

2.1 Refractive index: 1.42-1.422

2.1 Flash Point: 73℃

2.1 Precise Quality: 86.00040

2.1 PSA: 43.35000

2.1 logP: 0.23280

2.1 Solubility: 11.5 g/100 mL

2.2 Appearance: Clear colorless liquid

2.3 Storage: Keep Cold. Moisture Sensitive. Store under Argon.

2.4 Chemical Properties: clear colorless to light yellow liquid

2.5 Color/Form: Colorless to pale yellow

2.6 Water Solubility: 11.5 g/100 mL

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Purification Methods: Purify it by zone melting, or distillation, and stabilize it with 0.5% of 2,6-di-tert-butyl-p-cresol. [Beilstein 19 III/IV 1597, 19/4 V 72.] Vinylene carbonate Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS05, GHS06, GHS08, GHS09

4.1 Hazard Codes: Xi

4.1 Signal Word: Danger

4.1 Risk Statements: R36;R43

4.1 Safety Statements: S24;S26;S37/39

4.1 Hazard Declaration: H302-H311-H315-H317-H318-H373-H411

4.1 RIDADR: UN2810 - class 6.1 - PG 3 - EHS - Toxic, liquids, organic, n.o.s., HI: all

4.1 Caution Statement: P273-P280-P305 + P351 + P338-P312

4.1 WGK Germany: 3

4.1 RTECS: FG3325000

4.1 Safety: Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: Xi
Risk Statements: 43-36
R43:May cause sensitization by skin contact.
R36:Irritating to eyes.
Safety Statements: 37/39-26-24
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
S24:Avoid contact with skin.
RTECS: FG3325000
WGK Germany of Vinylene carbonate (CAS NO.872-36-6): 3

4.2 Specification: Vinylene carbonate (CAS NO.872-36-6), its Synonyms are Vinyl carbonate ; 1,3-Dioxol-2-one ; 1,3-Dioxol-2-one (9CI) ; Carbonic acid, cyclic vinylene ester .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Skin sensitization, Category 1

Serious eye damage, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H311 Toxic in contact with skin H315 Causes skin irritation H317 May cause an allergic skin reaction H318 Causes serious eye damage H373 May cause damage to organs through prolonged or repeated exposure H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. 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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P361+P364 Take off immediately all contaminated clothing and wash it before reuse. 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. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P314 Get medical advice/attention if you feel unwell. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : parameter in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

872-36-6Total: 7 Synthesis Route

96-49-1 200 Suppliers

872-36-6 138 Suppliers

Literatures:
Wulff, Guenter; Birnbrich, Paul Chemische Berichte, 1992 , vol. 125, # 2 p. 473 - 478
Yield: ~51%

3967-54-2 47 Suppliers

872-36-6 138 Suppliers

Literatures:
Langer, Reinhard; Beckmann, Anke; Schulze Tilling, Andreas; Wagner, Paul; Mleczko, Leslaw; Buchholz, Sigurd Patent: US2009/176997 A1, 2009 ; Location in patent: Page/Page column 2-3 ;
Yield: ~80%

3967-54-2 47 Suppliers

872-36-6 138 Suppliers

554-68-7 164 Suppliers

Literatures:
US6699998 B2, ; Page column 6 ;
Yield: null

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8. Precursor and Product

precursor:

71-43-2

96-49-1

88734-22-9

3967-54-2

110-71-4

121-44-8

3967-55-3

product :

65475-47-0

4717-64-0

492-70-6

30413-33-3

1226-42-2

613-37-6

37635-87-3

176961-50-5

22711-21-3

3967-55-3

2132-80-1

5675-70-7

60543-63-7

40101-17-5

89228-42-2

77356-15-1

22539-93-1

1125-78-6

7702-18-3

77356-16-2

27525-64-0

77356-17-3

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9. Other Information

9.0 Usage: Vinylene carbonate is used as an additive to electrolyte solutions for anode side Lithium-ion batteries. It also acts as a sealant to seal at least a portion of the silicon-polyvinyl acid interface. It is further used for great improvement of high temperature performance of the battery.

9.1 BRN: 105683

9.2 Chemical Properties: clear colorless to light yellow liquid

9.3 Uses: Carbonate building block offered as a solution in ethyl acetate for more convenient handling. Vinylene carbonate may also be used as a dienophile in Diels-Alder reactions.

10. Computational chemical data

Molecular Weight: 86.04618g/mol
Molecular Formula: C₃H₂O₃
Compound Is Canonicalized: True
XLogP3-AA: 0.3
Exact Mass: 86.000393922
Monoisotopic Mass: 86.000393922
Complexity: 84.2
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 35.5
Heavy Atom Count: 6
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: AAADcQBAMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAIACAAABACIAAACCAAACAAAAAAIAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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cas 872-36-6 Vinylene carbonate C3H2O3