1,3-Difluoro-2-propanol - ≥98% , CAS No.453-13-4

CAS: 453-13-4 Cat. No.: D736721 Molecular Weight: 96.08 EC Number: 207-216-6

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

1,3-Difluoro-2-propanol was used in the synthesis of 1,3-difluoroacetone

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(C(CF)O)F
• IUPAC Name: 1,3-difluoropropan-2-ol
• InChIKey: PVDLUGWWIOGCNH-UHFFFAOYSA-N
• INCHI: 1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2
• Isomeric SMILES: C(C(CF)O)F
• WGK Germany: 3
• RTECS: UB1770000
• UN Number: 1987
• Packing Group: III
• Molecular Weight: 96.08
• Reaxy-Rn: 1732050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1732050&ln=

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: Secondary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Fluorohydrin - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Alcohol - 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

• Refractive Index: 1.373
• Flash Point(°F): 107.6 °F
• Flash Point(°C): 42 °C
• Boil Point(°C): 54-55 °C/34 mmHg
• Molecular Weight: 96.080 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 96.0387 Da
• Monoisotopic Mass: 96.0387 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 28.000
• 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