sec-Butyl chloroformate - ≥97% , CAS No.17462-58-7

CAS: 17462-58-7 Cat. No.: S189048 Molecular Weight: 136.58 EC Number: 241-475-6 PubChem CID: 11829505

GRADE & PURITY ≥97%

Synonyms

s-butyl chloroformate | sec-Butyl chloroformate | sec-butyl chloro-formate | DTXSID4051794 | sec-Butyl chlorocarbonate | AKOS006273217 | FT-0688129 | AS-17331 | EN300-359356 | F11295 | Butan-2-yl Chloroformate | Carbonochloridic acid, 1-methylpropyl ester

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

s-butyl chloroformate | sec-Butyl chloroformate | sec-butyl chloro-formate | DTXSID4051794 | sec-Butyl chlorocarbonate | AKOS006273217 | FT-0688129 | AS-17331 | EN300-359356 | F11295 | Butan-2-yl Chloroformate | Carbonochloridic acid, 1-methylpropyl ester

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C)OC(=O)Cl
• IUPAC Name: butan-2-yl carbonochloridate
• InChIKey: YSMHTFWPDRJCMN-UHFFFAOYSA-N
• INCHI: 1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3
• Isomeric SMILES: CCC(C)OC(=O)Cl
• PubChem CID: 11829505
• UN Number: 2742
• Packing Group: II
• Molecular Weight: 136.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic carbonic acids and derivatives
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
• 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

• Sensitivity: Moisture sensitive.
• Flash Point(°C): 38°C
• Boil Point(°C): 130°C
• Molecular Weight: 136.580 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 136.029 Da
• Monoisotopic Mass: 136.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 82.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1