1-Iodobutane - ≥98%(GC), stabilized with copper , CAS No.542-69-8

CAS: 542-69-8 Cat. No.: I108560 Formula: C₄H₉I Molecular Weight: 184.02 Beilstein Registry Number: 1420755 EC Number: 208-824-4

GRADE & PURITY ≥98%(GC), stabilized with copper

Synonyms

NSC8420 | NSC-8420 | n-BuI | InChI=1/C4H9I/c1-2-3-4-5/h2-4H2,1H | J-802249 | 1-Jodbutan [Czech] | SCHEMBL68454 | n-butyliodide | UNII-607A6CC46R | 4-iodobutane | N-BUTYL IODIDE [MI] | Q-200122 | F2190-0174 | N-BUTYL IODIDE | EN300-19286 | 1-Iodobutane | 1

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Overview

Thermal chemistry of 1-iodobutane has been investigated on clean and hydrogen- and deuterium-predosed Pt(111) single-crystal surfaces by temperature-programmed desorption and reflection-absorption infrared spectroscopy.
It was used in the synthesis of: S-alkylated 5-(2-,3- and 4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol，5-(2-,3- and 4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol， N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide by reaction with 1-methylpyrrolidine in ethyl acetate.

Specifications

Synonyms

NSC8420 | NSC-8420 | n-BuI | InChI=1/C4H9I/c1-2-3-4-5/h2-4H2,1H | J-802249 | 1-Jodbutan [Czech] | SCHEMBL68454 | n-butyliodide | UNII-607A6CC46R | 4-iodobutane | N-BUTYL IODIDE [MI] | Q-200122 | F2190-0174 | N-BUTYL IODIDE | EN300-19286 | 1-Iodobutane | 1

Specifications & Purity

≥98%(GC), stabilized with copper

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504752036

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752036

Canonical Smiles

CCCCI

IUPAC Name

1-iodobutane

InChIKey

KMGBZBJJOKUPIA-UHFFFAOYSA-N

INCHI

1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3

Isomeric SMILES

CCCCI

WGK Germany

3

RTECS

EK4400000

UN Number

1993

Molecular Weight

184.02

Beilstein

1420755

Reaxy-Rn

1420755

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1420755&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organoiodides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organoiodides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organoiodides
• Alternative Parents: Hydrocarbon derivatives Alkyl iodides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organoiodide - Alkyl iodide - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organoiodides. These are compounds containing a chemical bond between a carbon atom and an iodine atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water,soluble in diethyl ether and alcohol
• Sensitivity: Light and Air Sensitive
• x_refractive_index: 1.4998
• x_flash_point_drop_fahrenheit: 91.4 °F
• x_flash_point_drop_centigrade: 33℃
• x_boil_point_char: 130.4°C
• x_melt_point_char: -103°C
• Molecular Weight: 184.020 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 183.975 Da
• Monoisotopic Mass: 183.975 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 13.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1