n-Octyl Chloroformate - ≥97%(GC) , CAS No.7452-59-7

CAS: 7452-59-7 Cat. No.: N158924 Molecular Weight: 192.68 Beilstein Registry Number: 3(3)27 EC Number: 231-224-9

GRADE & PURITY ≥97%(GC)

Synonyms

Carbonochloridic acid, octyl ester | starbld0016564 | 1-Octyl chloroformate | Octyl chloroformate, 97% | octyl chlorocarboxylate | octyl carbonochloridate | MFCD00000652 | InChI=1/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3 | EINECS 231-224-9 | SCHEM

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Carbonochloridic acid, octyl ester | starbld0016564 | 1-Octyl chloroformate | Octyl chloroformate, 97% | octyl chlorocarboxylate | octyl carbonochloridate | MFCD00000652 | InChI=1/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2, 1H3 | EINECS 231-224-9 | SCHEM

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504755568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755568
• Canonical Smiles: CCCCCCCCOC(=O)Cl
• IUPAC Name: octyl carbonochloridate
• InChIKey: VFXVAXFIFHSGNR-UHFFFAOYSA-N
• INCHI: 1S/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
• Isomeric SMILES: CCCCCCCCOC(=O)Cl
• WGK Germany: 3
• Molecular Weight: 192.68
• Beilstein: 3(3)27
• Reaxy-Rn: 1759733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759733&ln=

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.
• Refractive Index: 1.43
• Flash Point(°F): 168.8 °F
• Flash Point(°C): 76°C(lit.)
• Boil Point(°C): 123°C/30mmHg(lit.)
• Molecular Weight: 192.680 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 192.092 Da
• Monoisotopic Mass: 192.092 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 115.000
• 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