Encyclopedia / Pharmaceutical Intermediates / Antineoplastic Agents / Organic Intermediate

1,4-Diiodobutane

CAS：628-21-7
MW:309.92
MF：C4H8I2

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

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: 211-032-1

1.6 Molecular Formula: C4H8I2

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

1.8 InChkey: ROUYUBHVBIKMQO-UHFFFAOYSA-N

1.9 Canonical Smiles: ICCCCI

1.10 Isomers Smiles: C(CCI)CI

2. Properties

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. Use and Manufacturing

3.1 Description

1,4-Diiodobutane, with the chemical formula C4H8I2, has the CAS number 628-21-7. It appears as a colorless liquid with a faint odor. The basic structure of 1,4-Diiodobutane consists of a butane molecule with two iodine atoms attached to the first and fourth carbon atoms. This compound is sparingly soluble in water. Safety information indicates that 1,4-Diiodobutane may cause irritation to the skin and eyes. It should be handled with care and protective measures should be taken during use. Ingestion or inhalation of 1,4-Diiodobutane may cause harm and medical attention should be sought if exposure occurs. It is important to prevent its release into the environment to avoid contamination of soil and water sources.

Applicable Fields

Organic Synthesis: 1,4-Diiodobutane is commonly used in organic synthesis reactions. Its purpose in this field involves its ability to serve as a halogenating agent, introducing iodine atoms into organic compounds. The mechanism of action in organic synthesis involves the substitution of other halogens with iodine, resulting in the formation of new compounds with desired properties.

Chemical Research: This compound is also utilized in chemical research. Its purpose in this field involves its role as a starting material or reagent in various reactions. The mechanism of action in chemical research depends on the specific reaction being conducted, but it often involves the participation of 1,4-Diiodobutane in bond formation or breaking processes.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Sensitive: Light Sensitive

5. 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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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

Predict 1H proton NMR

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

628-21-7Total: 24 Synthesis Route

55-98-1 157 Suppliers

628-21-7 69 Suppliers

55-98-1 157 Suppliers

628-21-7 69 Suppliers

203571-17-9

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8. Precursor and Product

precursor:

55-98-1

75-21-8

110-56-5

109-99-9

110-63-4

124-04-9

96-41-3

110-52-1

product:

7766-51-0

2123-72-0

505-20-4

6286-42-6

110-01-0

1647-16-1

24345-72-0

542-28-9

4286-49-1

1191-08-8

9. Computed Properties

Molecular Weight：309.92g/mol
Molecular Formula：C₄H₈I₂
Compound Is Canonicalized：True
XLogP3-AA：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==

10.Other Information

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.

Mesh Entry Terms: 1,4-diiodobutane

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

BRN: 1098276

Chemical Properties: clear brownish liquid

11. Toltal 63 Suppliers View more

Baoji Guokang Healthchem co.,ltd

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Dayang Chem (Hangzhou) Co., Ltd.

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Hangzhou Tianye chemicals Co., Ltd

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Jiaxing Isen Chemical Co.,Ltd

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Nanjing Chemlin Chemical Co., Ltd.

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