3D Mol Similar

1-Iodobutane

: Iupac Name：1-iodobutane; CAS No.: 542-69-8; Molecular Weight：184.02; Modify Date.: 2022-11-11 14:52; Introduction:
1-Iodobutane, with the chemical formula C4H9I and CAS registry number 542-69-8, is a compound known for its applications in organic synthesis. This colorless liquid, also referred to as n-Butyl iodide, is characterized by its iodine functional group. It is commonly used as a reagent in various chemical reactions, offering a versatile platform for the introduction of iodine into different molecules. 1-Iodobutane is often used in the preparation of pharmaceuticals, agrochemicals, and other organic compounds. It is important to handle this compound with caution due to its toxicity and potential health hazards. Overall, 1-Iodobutane plays a significant role in the field of organic chemistry and serves as a valuable tool for researchers and chemists.
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1. Names and Identifiers

: 1.1 Name; 1-Iodobutane; 1.2 Synonyms; 1-Butyljodid 1-iodo-butan 1-IODOBUTANE , STABILIZED WITH COPPER 1-Iodo-n-butane 1-Jodbutan 4-Iodobutane Butane, 1-iodo- Butane,1-iodo- Butyl iodide Butyl Iodide (stabilized with Copper chip) Iodobutane n-Butyl iodide n-Butyliodid n-C4H9I NSC 8420; View all

1.3 CAS No.: 542-69-8

1.4 CID: 10962

1.5 EINECS(EC#): 208-824-4

1.6 Molecular Formula: C4H9I (isomer)

1.7 Inchi: InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3

1.8 InChIkey: KMGBZBJJOKUPIA-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCI

1.10 Isomers Smiles: CCCCI

2. Properties

2.1 Density: 1.615

2.1 Melting point: -103℃

2.1 Boiling point: 130℃

2.1 Refractive index: 1.5001

2.1 Flash Point: 33℃

2.2 Precise Quality: 183.97500

2.2 PSA: 0.00000

2.2 logP: 2.22150

2.2 Solubility: alcohol: soluble

2.3 VaporDensity: ~5 (vs air)

2.4 Appearance: colorless liquid

2.5 Storage: Light Sensitive. Ambient temperatures.

2.6 Chemical Properties: liquid

2.7 Color/Form: Clear colorless to pale yellow or light pink

2.8 Water Solubility: Insoluble in water.

2.9 Stability: Stable. Highly flammable. Incompatible with strong oxidizing agents. Light sensitive.

2.10 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 32 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H331 (84.38%): Toxic if inhaled [Danger 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
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P311, P321, P337+P313, P370+P378, P403+P233, P403+P235, P405, and P501; View all

3.2 Purification Methods: Dry the iodide with MgSO4 or P2O5, fractionally distil it through a column packed with glass helices, taking the middle fraction and storing over calcium or mercury in the dark. Alternatively purify it by prior passage through activated alumina or by shaking with conc H2SO4 then washing with Na2SO3 solution. It has also been treated carefully with sodium to remove free HI and H2O, before distilling through a column containing copper turnings at the top. Another purification procedure consisted of treatment with bromine, followed by extraction of free halogen with Na2S2O3, washing with H2O, drying and fractionally distilling. [Beilstein 1 IV 271.] 1-Iodobutane Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R10;R20

4.1 Safety Statements: S16;S36

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 RIDADR: UN 1993

4.1 WGK Germany: 3

4.1 RTECS: EK4400000

4.1 Safety: Hazard Codes:?Xn?
Risk Statements: 10-20-36/37/38-20/22
R10:? Flammable.
R20: Harmful by inhalation.?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R20/22: Harmful by inhalation and if swallowed.
Safety Statements: 16-36-36/37/39-26?
S16: Keep away from sources of ignition.?
S36: Wear suitable protective clothing.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
RTECS: EK4400000
F: 8
HazardClass: 3
PackingGroup: III
HS Code: 29033080

4.2 Sensitive: Light Sensitive

4.3 Toxicity

1.	???	mouseLD50:101?mg/kg	???	"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 30, 1982.
2.	???	ratLD50:6100mg/m3/4H	???	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 756, 1969.
3.	???	ratLD50:692mg/kg	???	"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 30, 1982.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H331 Toxic if inhaled
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. 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	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P311 Call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label).
Storage	P403+P235 Store in a well-ventilated place. Keep cool. 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

ESR : REACTION WITH NA AT 77K

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Mass

7. Synthesis Route

542-69-8Total: 59 Synthesis Route

71-36-3 61 Suppliers

542-69-8 91 Suppliers

Literatures:
Rafiee, Ezzat; Mahdavia, Houri; Joshaghani, Mohammad South African Journal of Chemistry, 2010 , vol. 63, p. 135 - 140
Yield: ~97%

71-36-3 61 Suppliers

542-69-8 91 Suppliers

21678-37-5 15 Suppliers

Literatures:
Munyemana, Francois; Frisque-Hesbain, Anne-Marie; Devos, Alain; Ghosez, Leon Tetrahedron Letters, 1989 , vol. 30, # 23 p. 3077 - 3080
Yield: null

71-41-0 95 Suppliers

96-47-9 101 Suppliers

542-69-8 91 Suppliers

110-62-3 43 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 48, # 18 p. 3126 - 3128
Yield: ~1%

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8. Precursor and Product

precursor:

106-97-8

109-69-3

109-79-5

109-65-9

109-99-9

628-21-7

109-72-8

38563-45-0

123-86-4

123-72-8

1860-27-1

629-45-8

91508-03-1

627-30-5

71-41-0

1809-19-4

590-18-1

71-36-3

142-96-1

311-28-4

1825-65-6

106-98-9

778-28-9

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product :

109-69-3

111-84-2

1119-90-0

109-65-9

814-29-9

1191-47-5

109-21-7

544-40-1

123-86-4

928-45-0

2366-52-1

820-29-1

629-35-6

111-76-2

627-05-4

109-79-5

542-52-9

539-32-2

7332-00-5

629-45-8

813-72-9

71-36-3

2492-36-6

866-32-0

84-64-0

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9. Other Information

9.0 Usage: 1-Iodobutane was used in the synthesis of S-alkylated 5-(2-,3- and 4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol. Used in wide range of medicals industrial applications as well as in human and animal nutrition products, pharmaceutical intermediates, polarizing films for Liquid Crystal Display (LCD) chemicals.

10. Computational chemical data

Molecular Weight: 184.02g/mol
Molecular Formula: C₄H₉I
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 183.97490
Monoisotopic Mass: 183.97490
Complexity: 13.1
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 5
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: AAADccBgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAgAAAACACCAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the properties and safety precautions of 1-1-Iodobutane? May 15 2023
Background and Overview 1-1-Iodobutane is an organic compound with the chemical formula C4H9I. It is commonly used as an analytical reagent, solvent, and in organic synthesis [1]. Figure 1: Physical p..

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1-Iodobutane

Purity:99%Packing: 200kg/bag FOB
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Time: 2024/03/12

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1-Iodobutane