3D Mol Similar

DICHLOROACETIC ANHYDRIDE

: Iupac Name：(2,2-dichloroacetyl) 2,2-dichloroacetate; CAS No.: 4124-30-5; Molecular Weight：239.87; Modify Date.: 2023-11-04 00:42; Introduction:
clear colorless liquid after melting
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1. Names and Identifiers

: 1.1 Name; DICHLOROACETIC ANHYDRIDE; 1.2 Synonyms; 2,2-Dichloroacetic anhydride 2,2-Dichloroacetyl 2,2-dichloroacetate Acetic acid, 2,2-dichloro-, 1,1′-anhydride Acetic acid, dichloro-, anhydride Aceticacid,dichloro-,anhydride Anhydrid kyseliny dichloroctove anhydridkyselinydichloroctove Dichloroacetetic anhydride Dichloroacetic acid anhydride dichloro-aceticacianhydride dichloro-aceticacid-anhydride NSC 401832; View all

1.3 CAS No.: 4124-30-5

1.4 CID: 77772

1.5 EINECS(EC#): 223-924-8

1.6 Molecular Formula: C4H2Cl4O3 (isomer)

1.7 Inchi: InChI=1S/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H

1.8 InChIkey: RQHMQURGSQBBJY-UHFFFAOYSA-N

1.9 Canonical Smiles: ClC(Cl)C(=O)OC(=O)C(Cl)Cl

1.10 Isomers Smiles: C(C(=O)OC(=O)C(Cl)Cl)(Cl)Cl

2. Properties

2.1 Density: 1.574 g/mL at 25 °C (lit.)

2.1 Melting point: ~30?°C

2.1 Boiling point: 214-216 °C (lit.)

2.1 Refractive index: n20/D 1.483(lit.)

2.1 Flash Point: >230?°F

2.1 Precise Quality: 237.87600

2.1 PSA: 43.37000

2.1 logP: 1.66360

2.1 Chemical Properties: clear colorless liquid after melting DICHLOROACETIC ANHYDRIDE Preparation Products And Raw materials Preparation Products

2.2 Color/Form: Clear colorless

2.3 Water Solubility: Acetonitrile (Soluble), Chloroform (Soluble)

2.4 Stability: Moisture sensitive

2.5 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 24 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H311 (95.83%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H332 (95.83%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P361, P363, P405, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: C

4.1 Risk Statements: 20/21/22-34

4.1 Safety Statements: 26-27-28-36/37/39-45

4.1 Packing Group: II

4.1 Hazard Class: 8

4.1 Hazard Declaration: H311-H314-H332

4.1 RIDADR: UN 2923 8/PG 3

4.1 Caution Statement: P280-P305 + P351 + P338-P310

4.1 WGK Germany: 3

4.1 RTECS: AG6300000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Safety Information of Dichloroacetic anhydride (CAS NO.4124-30-5):
Hazard Codes: C
Risk Statements: 20/21/22-34
20: Harmful by inhalation
21: Harmful in contact with skin
22: Harmful if swallowed
34: Causes burns
Safety Statements: 26-27-28-36/37/39-45
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27: Take off immediately all contaminated clothing
28: After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); View all

4.3 Sensitive: Moisture Sensitive

4.4 Specification: Dichloroacetic anhydride ,its CAS NO. is 4124-30-5,the synonyms is Acetic acid, dichloro-, anhydride ; Aceticacid,dichloro-,anhydride ; Anhydrid kyseliny dichloroctove ; Anhydridkyselinydichloroctove ; Dichloroacetetic anhydride ; Dichloroacetic acid anhydride ; Dichloro-aceticacianhydride ; Dichloro-aceticacid-anhydride .

4.5 Toxicity

1.	skn-rbt 10 mg/24H open MOD	AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
2.	eye-rbt 50 µg open SEV	AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
3.	orl-rat LD50:2820 mg/kg	AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
4.	skn-rbt LD50:470 mg/kg	AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H311 Toxic in contact with skin H314 Causes severe skin burns and eye damage H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/… P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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

13C NMR : Predict

1H NMR : parameter in CDCl3

1H NMR : Predict

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

4124-30-5Total: 7 Synthesis Route

79-43-6 52 Suppliers

4124-30-5 18 Suppliers

Literatures:
Martin,D. Chemische Berichte, 1965 , vol. 98, p. 3286 - 3296
Yield: null

79-36-7 53 Suppliers

4124-30-5 18 Suppliers

Literatures:
Anthoine Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1883 , p. 1032
Yield: null

79-43-6 52 Suppliers

77287-34-4

4124-30-5 18 Suppliers

Literatures:
Krieble; Smellie Patent: US2390106 , 1944 ;
Yield: null

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8. Precursor and Product

precursor:

75-36-5

79-36-7

2156-56-1

79-43-6

product :

530-43-8

82093-18-3

10565-20-5

31429-11-5

5468-76-8

9. Other Information

9.0 Mesh Entry Terms: dichloroacetic anhydride

9.1 Manufacturing Info: Acetic acid, 2,2-dichloro-, 1,1'-anhydride: ACTIVE

9.2 BRN: 512173

9.3 Chemical Properties: clear colorless liquid after melting

9.4 Uses: Dichloroacetic anhydride was employed as an acylating agent for acylation of 10-Deacetylbaccatin III using Pseudomonas cepacia. It was also used in the preparation of cellulose dichloroacetates.

9.5 General Description: Dichloroacetic anhydride is an acylating agent and was evaluated for inducing autoimmune responses.

10. Computational chemical data

Molecular Weight: 239.87g/mol
Molecular Formula: C₄H₂Cl₄O₃
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 239.872855
Monoisotopic Mass: 237.875805
Complexity: 149
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 43.4
Heavy Atom Count: 11
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: AAADcQBgMAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAAAAOAgMAACAAABAAIAACQCAAAAAAAAAAAAAAAAQBAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==