tert-Butyl isocyanoacetate - ≥95%(GC) , CAS No.2769-72-4

CAS: 2769-72-4 Cat. No.: I169215 Peso molecular: 141.17 Beilstein Registry Number: 4130720 Número EC: 628-840-9

GRADE & PURITY ≥95%(GC)

Synonyms

IQSYKHVFMYGJER-UHFFFAOYSA-N | Tert-butyl 2-isocyanoacetate | DTXSID70374780 | GS-0319 | MFCD03789072 | isocyano-acetic acid tert-butyl ester | MFCD00042952 | A852933 | Acetic acid, 2-isocyano-, 1,1-dimethylethyl ester | AKOS015959163 | EN300-86222 | isocy

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

IQSYKHVFMYGJER-UHFFFAOYSA-N | Tert-butyl 2-isocyanoacetate | DTXSID70374780 | GS-0319 | MFCD03789072 | isocyano-acetic acid tert-butyl ester | MFCD00042952 | A852933 | Acetic acid, 2-isocyano-, 1, 1-dimethylethyl ester | AKOS015959163 | EN300-86222 | isocy

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 504761557
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761557
• Sonrisas canónicas: CC(C)(C)OC(=O)C[N+]#[C-]
• IUPAC Name: tert-butyl 2-isocyanoacetate
• InChIKey: IQSYKHVFMYGJER-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)C[N+]#[C-]
• WGK Alemania: 3
• Peso molecular: 141.17
• Beilstein: 4130720
• Reaxy-Rn: 4130722
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4130722&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Carboxylic acid esters Organic isocyanides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic isocyanide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Índice de refracción: n20/D 1.422
• Punto de inflamación (°F): 179.6 °F
• Punto de inflamación (°C): 82 °C
• Punto de ebullición (°C): 50 °C/0.1 mmHg (lit.)
• Peso molecular: 141.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 141.079 Da
• Monoisotopic Mass: 141.079 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 170.000
• 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