3D Mol Similar

1,4-Diiodobutane

: Iupac Name：1,4-diiodobutane; CAS No.: 628-21-7; Molecular Weight：309.92; Modify Date.: 2023-11-06 15:23; Introduction:
1,4-Diiodobutane, with the chemical formula C4H8I2 and CAS registry number 628-21-7, is a compound known for its applications in organic synthesis. This colorless liquid is characterized by its two iodine functional groups, which make it useful for introducing iodine atoms into various molecules. 1,4-Diiodobutane is commonly used as a reagent in the preparation of pharmaceuticals, agrochemicals, and other organic compounds. It can also be used as a starting material for the synthesis of complex organic molecules. Due to its high iodine content, it is important to handle 1,4-Diiodobutane with caution and follow proper safety protocols. Overall, 1,4-Diiodobutane plays a crucial role in the field of organic chemistry, providing a valuable tool for the modification and synthesis of diverse compounds.
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1. Names and Identifiers

: 1.1 Name; 1,4-Diiodobutane; 1.2 Synonyms; 1,4-Diiodobutane 1,4-Diiodobutane, Reagent 1,4-Diiodobutane, (Tetramethylene diiodide) 1,4-Diodobutane Butane, 1,4-diiodo- NSC 31721 Tetramethylene diiodide TETRAMETHYLENE IODIDE α,ω-Diiodobutane

1.3 CAS No.: 628-21-7

1.4 CID: 12337

1.5 EINECS(EC#): 211-032-1

1.6 Molecular Formula: C4H8I2 (isomer)

1.7 Inchi: InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2

1.8 InChIkey: ROUYUBHVBIKMQO-UHFFFAOYSA-N

1.9 Canonical Smiles: ICCCCI

1.10 Isomers Smiles: C(CCI)CI

2. Properties

2.1 Density: 2.35 g/mL at 25 °C (lit.)

2.1 Melting point: 6 °C (lit.)

2.1 Boiling point: 147-152 °C/26 mmHg (lit.)

2.1 Refractive index: 1.619-1.621

2.1 Flash Point: 108-110°C/10mm

2.1 Precise Quality: 309.87200

2.1 PSA: 0.00000

2.1 logP: 2.63660

2.1 Appearance: Clear slight brown liquid. Sharp odor.

2.2 Storage: Light Sensitive. Ambient temperatures.

2.3 Chemical Properties: clear brownish liquid 1,4-Diiodobutane Preparation Products And Raw materials Raw materials

2.4 Water Solubility: H2O: insoluble

2.5 Stability: Stable under normal temperatures and pressures.

2.6 StorageTemp: Keep in dark place,Inert atmosphere,Room temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: 26-37/39

3.1 Packing Group: III

3.1 Hazard Class: 6.1(b)

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: 2810

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 RTECS: EJ9200000

3.1 Sensitive: Light Sensitive

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. 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/... 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. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. 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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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

Predict 1H proton NMR

IR : liquid film

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

628-21-7Total: 24 Synthesis Route

55-98-1 157 Suppliers

628-21-7 69 Suppliers

Literatures:
Journal of Pharmaceutical Sciences, , vol. 72, # 10 p. 1203 - 1205
Yield: null

55-98-1 157 Suppliers

628-21-7 69 Suppliers

203571-17-9

Literatures:
Journal of Pharmaceutical Sciences, , vol. 72, # 10 p. 1203 - 1205
Yield: null

75-21-8 118 Suppliers

628-21-7 69 Suppliers

54509-73-8

34979-30-1

Literatures:
J. Gen. Chem. USSR (Engl. Transl.), , vol. 55, # 8 p. 1733 - 1738,1539 - 1543
Yield: ~92%

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7. Precursor and Product

precursor:

55-98-1

75-21-8

110-56-5

1927-71-5

109-99-9

16029-98-4

110-63-4

96-41-3

6940-78-9

81373-58-2

20549-72-8

20472-19-9

124-04-9

10034-85-2

110-52-1

20472-52-0

4724-56-5

13179-96-9

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product :

542-69-8

184781-91-7

41726-75-4

1647-16-1

542-28-9

1191-08-8

628-67-1

20549-72-8

7766-51-0

505-20-4

3459-88-9

124-04-9

6008-52-2

23045-52-5

24345-72-0

2123-72-0

6286-42-6

110-01-0

5561-05-7

54509-73-8

4641-85-4

4286-49-1

120-94-5

7335-06-0

89499-99-0

111-69-3

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8. Other Information

8.0 Usage: 1,4-Diiodobutane is used as an additive to enhance perovskite solar cell performance. It is used as a crosslinking agent for the synthesis of anion exchange membranes from cellulose.

8.1 Mesh Entry Terms: 1,4-diiodobutane

8.2 Manufacturing Info: Butane, 1,4-diiodo-: ACTIVE

8.3 BRN: 1098276

8.4 Chemical Properties: clear brownish liquid

9. Computational chemical data

Molecular Weight: 309.92g/mol
Molecular Formula: C₄H₈I₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 309.87155
Monoisotopic Mass: 309.87155
Complexity: 17.5
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
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: AAADccBgAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAgAAAACACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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