alpha-Bromo(2H7)toluene

Base Information

• Chemical Name: alpha-Bromo(2H7)toluene
• CAS No.: 59502-05-5
• Molecular Formula: C7ClD7
• Molecular Weight: 133.53
• European Community (EC) Number: 261-790-2
• DSSTox Substance ID: DTXSID20208208
• Nikkaji Number: J298.174B
• Wikidata: Q83082309
• Mol file: 59502-05-5.mol

Synonyms:alpha-Bromo(2H7)toluene;59502-05-5;Benzyl chloride-d7;BENZYL-D7 CHLORIDE;1-[chloro(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;EINECS 261-790-2;perdeuterobenzyl chloride;C7ClD7;C7-Cl-D7;SCHEMBL1331649;DTXSID20208208;Benzene-d5, (chloromethyl-d2)-;Benzyl chloride-d7, 98 atom % D;CS-C-00300

Chemical Property of alpha-Bromo(2H7)toluene

Chemical Property:

• Appearance/Colour: clear, colorless Liquid
• Vapor Pressure: 1.28mmHg at 25°C
• Melting Point: -43 °C (lit.)
• Refractive Index: n20/D 1.5374(lit.)
• Boiling Point: 179.4 °C at 760 mmHg
• Flash Point: 73.9 °C
• PSA: 0.00000
• Density: 1.14 g/cm³
• LogP: 2.42540
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 133.0675651
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

99%, ^*data from raw suppliers

Benzyl chloride-d7 98 atom % D ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 22-23-37/38-40-41-48/22-45
• Safety Statements: 36/37-38-45-53

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of alpha-Bromo(2H7)toluene

There total 5 articles about alpha-Bromo(2H7)toluene 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: 68.0%

(2)H8-toluene (2037-26-5) → benzyl chloride-d7 (59502-05-5)

Guidance literature:

With sulfuryl dichloride; dibenzoyl peroxide; for 0.5h; Heating;

DOI:10.1016/j.tetasy.2007.06.018

Reference yield:

1,3-di(phenyl-d5)-2-propan-d4-one (84752-07-8) → benzyl chloride-d7 (59502-05-5) + diphenylethane-d14 (94371-89-8)

Guidance literature:

With cetyltrimethylammonium chloride; copper dichloride; In water; Quantum yield; Irradiation; cage effect under variety conditions;

DOI:10.1021/ja00345a031

Reference yield:

benzyl alcohol-d7 (71258-23-6) → benzyl chloride-d7 (59502-05-5)

Guidance literature:

With zinc(II) chloride;

DOI:10.1063/1.443567

upstream raw materials:

⁽²⁾H₈-toluene

1,3-di(phenyl-d5)-2-propan-d4-one

benzyl alcohol-d7

methyl [2,3,4,5,6 -²H₅]benzoate

Downstream raw materials:

N-phthaloylbenzylamine

<α,α,2,3,4,5,6-D₇>-benzyl ethylxanthate

heptadeuteriotoluene

N-t-butyl-N-(d₇-benzyl)-1-naphthamide

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