Trifluoroacetaldehyde hydrate - technical grade, ca 75% in water , CAS No.421-53-4

CAS: 421-53-4 Cat. No.: T137601 Molecular Weight: 116.04 EC Number: 207-006-4 PubChem CID: 67901

GRADE & PURITY Technical grade, ca 75% in water

Synonyms

2,2,2-Trifluoro-1,1-ethanediol (contains Total ca. 35% Water) | NSC 146025 | Tfaih | Trifluoracetaldehyd-hydrat | 2,2-Trifluoro-1,1-ethanediol | EINECS 207-006-4 | Trifluoroethanal hydrate | BCP05623 | Trifluoroacetaldehyde hydrate, tech., ca 75% in water

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2, 2-Trifluoro-1, 1-ethanediol (contains Total ca. 35% Water) | NSC 146025 | Tfaih | Trifluoracetaldehyd-hydrat | 2, 2-Trifluoro-1, 1-ethanediol | EINECS 207-006-4 | Trifluoroethanal hydrate | BCP05623 | Trifluoroacetaldehyde hydrate, tech., ca 75% in water

Specifications & Purity

technical grade, ca 75% in water

Storage

Room temperature

Shipped In

Normal

Grade

Technical grade

Names and Identifiers

• Pubchem Sid: 488184037
• Canonical Smiles: C(C(F)(F)F)(O)O
• IUPAC Name: 2,2,2-trifluoroethane-1,1-diol
• InChIKey: VGJWVEYTYIBXIA-UHFFFAOYSA-N
• INCHI: 1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H
• Isomeric SMILES: C(C(F)(F)F)(O)O
• Alternate CAS: 33953-86-5
• PubChem CID: 67901
• Molecular Weight: 116.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Fluorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Fluorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorohydrins
• Alternative Parents: Carbonyl hydrates Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fluorohydrin - Carbonyl hydrate - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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

• Molecular Weight: 116.040 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 116.009 Da
• Monoisotopic Mass: 116.009 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 56.400
• 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