tert-Butyl isocyanide - ≥98% , CAS No.7188-38-7

CAS: 7188-38-7 Cat. No.: B106836 Molecular Weight: 83.13 Beilstein Registry Number: 1903156 EC Number: 230-553-5

GRADE & PURITY ≥98%

Synonyms

DTXSID60222145 | NSC141687 | NSC-141687 | Propane, 2-isocyano-2-methyl- (VA | SB40464 | tert-BUTYL ISOCYANIDE | 2-Methyl-2-isocyanopropane | EN300-300704 | MFCD00000002 | I11390 | Propane, 2-isocyano-2-methyl- | EINECS 230-553-5 | 22S4Z857K3 | TBIN | B127

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Overview

used in the synthesis of coumarines, 4H-chromenes and isoxazolines. It was also used to trap 2-cyclopropylidene-1,3-diones

Specifications

Synonyms

DTXSID60222145 | NSC141687 | NSC-141687 | Propane, 2-isocyano-2-methyl- (VA | SB40464 | tert-BUTYL ISOCYANIDE | 2-Methyl-2-isocyanopropane | EN300-300704 | MFCD00000002 | I11390 | Propane, 2-isocyano-2-methyl- | EINECS 230-553-5 | 22S4Z857K3 | TBIN | B127

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753135
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753135
• Canonical Smiles: CC(C)(C)[N+]#[C-]
• IUPAC Name: 2-isocyano-2-methylpropane
• InChIKey: FAGLEPBREOXSAC-UHFFFAOYSA-N
• INCHI: 1S/C5H9N/c1-5(2,3)6-4/h1-3H3
• Isomeric SMILES: CC(C)(C)[N+]#[C-]
• WGK Germany: 3
• RTECS: EQ7102500
• UN Number: 1993
• Molecular Weight: 83.13
• Beilstein: 1903156
• Reaxy-Rn: 1815927
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1815927&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic isocyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic isocyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic isocyanides
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic isocyanide - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
• 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: Soluble in organic solvents such as ethanol, methanol, ether, toluene and dichloromethane.
• Refractive Index: 1.374-1.378
• Flash Point(°F): 28.4 °F
• Flash Point(°C): -2 ℃
• Boil Point(°C): 91°C
• Molecular Weight: 83.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.0735 Da
• Monoisotopic Mass: 83.0735 Da
• Topological Polar Surface Area: 4.400 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 77.800
• 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

References

1. Hongye Huang, Ruming Jiang, Haijun Ma, Yongsan Li, Yuan Zeng, Naigen Zhou, Liangji Liu, Xiaoyong Zhang, Yen Wei.  (2020)  Fabrication of claviform fluorescent polymeric nanomaterials containing disulfide bond through an efficient and facile four-component Ugi reaction.  Materials Science & Engineering C-Materials for Biological Applications,      [PMID:33255030] [10.1016/j.msec.2020.111437]

2. Ruming Jiang, Junyu Chen, Hongye Huang, Liangji Liu, Liucheng Mao, Meiying Liu, Jianwen Tian, Fengjie Deng, Xiaoyong Zhang, Yen Wei.  (2019)  Fluorescent copolymers with aggregation-induced emission feature from a novel catalyst-free three-component tandem polymerization.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2019.107868]

3. Lei Wang, Wen Li, Lin Cao, Huimeng Feng, Yan Liu, Xiao Sun, Jia Cheng, Meiyan Yu, Shougang Chen.  (2025)  Mesoporous silica reinforced triple-network poly-zwitterionic hydrogel with high-strength and excellent anti-fouling performance.  COMPOSITES SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.compscitech.2025.111355]