Bromo(113C)methylbenzene

Base Information

• Chemical Name: Bromo(113C)methylbenzene
• CAS No.: 69838-86-4
• Molecular Formula: C7H7Br
• Molecular Weight: 172.04
• European Community (EC) Number: 685-178-3
• DSSTox Substance ID: DTXSID30480952
• Wikidata: Q82316116
• Mol file: 69838-86-4.mol

Synonyms:69838-86-4;Bromo(113C)methylbenzene;alpha-Bromotoluene-alpha-13C;Benzyl bromide- alpha -13C;[Bromo(~13~C)methyl]benzene;SCHEMBL1331189;DTXSID30480952;AKOS015889175;Benzyl-alpha-13c bromide,99 atom % 13c;Benzyl bromide-alpha-13C, 99 atom % 13C

Chemical Property of Bromo(113C)methylbenzene

Chemical Property:

• Melting Point: −3-−1 °C(lit.)
• Refractive Index: n20/D 1.575(lit.)
• Boiling Point: 198-199 °C(lit.)
• Flash Point: 188 °F
• PSA: 0.00000
• Density: 1.446 g/mL at 25 °C
• LogP: 2.58150
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 170.97647
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

97% ^*data from raw suppliers

Benzyl bromide-α-13C 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CBr
• Isomeric SMILES: C1=CC=C(C=C1)[13CH2]Br

Technology Process of Bromo(113C)methylbenzene

There total 4 articles about Bromo(113C)methylbenzene 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: 89.8%

[α-13C]-benzyl alcohol (54522-91-7) → [α-13C]benzyl bromide (69838-86-4)

Guidance literature:

With hydrogen bromide; for 1h; Heating;

Reference yield: 80.0%

[α-13C]toluene (6933-23-9) → [α-13C]benzyl bromide (69838-86-4)

Guidance literature:

With manganese(IV) oxide; bromine; In dichloromethane; for 1h;

DOI:10.1021/jacs.9b09071

Reference yield:

1-(13C)benzoic acid (3880-99-7) → [α-13C]benzyl bromide (69838-86-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / LiAlH₄ / tetrahydrofuran

2: 65 percent / PBr₃ / diethyl ether / 20 h / Ambient temperature

With lithium aluminium tetrahydride; phosphorus tribromide; In tetrahydrofuran; diethyl ether;

DOI:10.1016/S0040-4020(98)00995-8

upstream raw materials:

[α-13C]-benzyl alcohol

1-(13C)benzoic acid

[α-¹³C]toluene

Downstream raw materials:

<α-13C>Benzolacetonitril

C₁₂⁽¹³⁾CH₁₂O

1,2-Diphenyl-<1,2-13C2>ethan

(3R,5S)-2,3,5,6-tetrahydro-5-phenyl-3-phenyl[13C]methyl-N-(tert-butyloxycarbonyl)-4H-1,4-oxazin-2-one

Refernces

• 1、 Takatori, Kazuhiko,Nishihara, Mikiko,Nishiyama, Yukie,Kajiwara, Masahiro. "An asymmetric synthesis of L-[3-13C]phenylalanine and L-[3- 13C]tyrosine from [13C]carbon monoxide". . p. 15861 - 15869. Retrieved 2007/10/03.
• 2、 Hart, Lionel S.,Waddington, Catherine R.. "Aromatic Rearrangements in the Benzene Series. Part 4. Intramolecularity of both the ortho- and para-Rearrangements of Benzyl Phenyl Ether as shown by Labelling Experiments". . p. 1607 - 1612. Retrieved 2007/10/02.