FLUOROBENZENE-D5

Base Information

• Chemical Name: FLUOROBENZENE-D5
• CAS No.: 1423-10-5
• Molecular Formula: C6D5F
• Molecular Weight: 101.064
• Hs Code.: 2845901000
• European Community (EC) Number: 215-831-6
• DSSTox Substance ID: DTXSID30162009
• Nikkaji Number: J298.609D
• Wikidata: Q83030513
• Mol file: 1423-10-5.mol

Synonyms:Fluorobenzene-d₅;Pentadeuterofluorobenzene;

Chemical Property of FLUOROBENZENE-D5

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 79.9mmHg at 25°C
• Melting Point: -42oC
• Refractive Index: n20/D 1.4651(lit.)
• Boiling Point: 84.7 °C at 760 mmHg
• Flash Point: 9 °F
• PSA: 0.00000
• Density: 1.079 g/cm³
• LogP: 1.82570
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 101.068912051
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

Fluorobenzene-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 36/37/38
• Safety Statements: 16-26-36

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)F
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])F)[2H])[2H]

Technology Process of FLUOROBENZENE-D5

There total 3 articles about FLUOROBENZENE-D5 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

fluorobenzene (462-06-6) → fluorobenzene-d5 (1423-10-5)

Guidance literature:

With C⁽²⁾H₃CN⁽²⁾H⁽¹⁺⁾; In gas; at 57.9 ℃; Rate constant; experiment conditions: NBS pulsed ion cyclotron resonance;

DOI:10.1021/ja00403a005

Reference yield:

1,2,3,4,4,5-hexadeuterio-6,6-difluorobicyclo<3.1.0>hex-2-ene (145817-33-0) → fluorobenzene-d5 (1423-10-5) + C6(2)H6F2 + C6(2)H6F2

Guidance literature:

In gas; at 92.8 ℃; Kinetics; also in acetone;

DOI:10.1016/S0040-4020(01)81182-0

Reference yield:

→ fluorobenzene-d5 (1423-10-5)

Guidance literature:

DOI:10.1016/0022-2860(73)80104-8

upstream raw materials:

fluorobenzene

1,2,3,4,4,5-hexadeuterio-6,6-difluorobicyclo<3.1.0>hex-2-ene

Downstream raw materials:

2-fluorobenzoic acid-d₄

1-bromo-4-fluoro-[2,3,5,6-2H₄]benzene

[(Ti(η5-cyclopentadienyl))2(μ-F)(μ-((η5-C5Me4SiMeO)2(μ-O)))]B(C6F5)4

Refernces

• 1、 Pony Yu, Renyuan,Hesk, David,Rivera, Nelo,Pelczer, Istvan,Chirik, Paul J.. "Iron-catalysed tritiation of pharmaceuticals". . p. 195 - 199. Retrieved 2016/01/25.
• 2、 Ausloos, P.,Lias, S. G.. "Thermoneutral Isotope Exchange Reactions of Cations in the Gas Phase". . p. 3641 - 3647. Retrieved 2007/10/02.