9-Chlorohexadecafluorononanoic Acid - ≥95% , CAS No.865-79-2

CAS: 865-79-2 Cat. No.: C153394 Molecular Weight: 480.53 EC Number: 678-367-7

GRADE & PURITY ≥95%

Synonyms

ClPFLCAs_i n=8 | QDGYPYFSHOUVLE-UHFFFAOYSA-N | SCHEMBL648555 | 9-Chloroperfluorononanoic acid | 9-Chloro-perfluorononanoic acid | C2355 | 9-chloro-prefluorononanoic acid | T71414 | A841724 | MFCD00155671 | 9-Chlorohexadecafluorononanoic Acid | 9-chloro-2,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

ClPFLCAs_i n=8 | QDGYPYFSHOUVLE-UHFFFAOYSA-N | SCHEMBL648555 | 9-Chloroperfluorononanoic acid | 9-Chloro-perfluorononanoic acid | C2355 | 9-chloro-prefluorononanoic acid | T71414 | A841724 | MFCD00155671 | 9-Chlorohexadecafluorononanoic Acid | 9-chloro-2,

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• IUPAC Name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
• InChIKey: QDGYPYFSHOUVLE-UHFFFAOYSA-N
• INCHI: 1S/C9HClF16O2/c10-9(25,26)8(23,24)7(21,22)6(19,20)5(17,18)4(15,16)3(13,14)2(11,12)1(27)28/h(H,27,28)
• Isomeric SMILES: C(=O)(C(C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Molecular Weight: 480.53
• Reaxy-Rn: 1917540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1917540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Halogenated fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Halogenated fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl chloride - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

• Boil Point(°C): 130°C/30mmHg(lit.)
• Molecular Weight: 480.530 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 8
• Exact Mass: 479.941 Da
• Monoisotopic Mass: 479.941 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 626.000
• 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