69838-86-4

Basic information

• Product Name: BENZYL-ALPHA-13C BROMIDE
• Synonyms: BENZYL-ALPHA-13C BROMIDE;BENZYL-ALPHA-13C BROMIDE, 99 ATOM % 13C;benzyl bromide-α-13c;α-bromotoluene-α-13c
• CAS NO: 69838-86-4
• Molecular Formula: C₇H₇Br
• Molecular Weight: 172.04
• Mol File: 69838-86-4.mol

Chemical Properties

• Melting Point: −3-−1 °C(lit.)
• Boiling Point: 198-199 °C(lit.)
• Flash Point: 188 °F
• Appearance: /
• Density: 1.446 g/mL at 25 °C
• Refractive Index: n20/D 1.575(lit.)
• CAS DataBase Reference: BENZYL-ALPHA-13C BROMIDE(CAS DataBase Reference)
• NIST Chemistry Reference: BENZYL-ALPHA-13C BROMIDE(69838-86-4)
• EPA Substance Registry System: BENZYL-ALPHA-13C BROMIDE(69838-86-4)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 39
• RIDADR: UN 1737 6.1/PG 2
• WGK Germany: 1
• RTECS: XS7965000
• Hazardous Substances Data: 69838-86-4(Hazardous Substances Data)

Upstream product

• 6933-23-9 [α-¹³C]toluene 
• 3880-99-7 1-(13C)benzoic acid 
• 54522-91-7 [α-13C]-benzyl alcohol 

Downstream Products

• 73368-35-1 <α-13C>Benzolacetonitril 
• 79341-52-9 1,2-Diphenyl-<1,2-13C2>ethan 
• 68661-15-4 α-phenylacetic acid-13C 
• 93834-81-2 3-Phenyl-<1,3-13C2>propionsaeure 
• 220077-31-6 (3R,5S)-2,3,5,6-tetrahydro-5-phenyl-3-phenyl[13C]methyl-N-(tert-butyloxycarbonyl)-4H-1,4-oxazin-2-one 
• 100600-02-0 C₁₂⁽¹³⁾CH₁₂O 

Relevant articles and documents

Unraveling the Dynamic Network in the Reactions of an Alkyl Aryl Ether Catalyzed by Ni/γ-Al2O3 in 2-Propanol

The reductive cleavage of aryl ether linkages is a key step in the disassembly of lignin to its monolignol components, where selectivity is determined by the kinetics of multiple parallel and consecutive liquid-phase reactions. Triphasic hydrogenolysis of

An asymmetric synthesis of L-[3-13C]phenylalanine and L-[3- 13C]tyrosine from [13C]carbon monoxide

L-[3-13C]Phenylalanine and L-[3-13C]tyrosine were synthesized. [α- 13C]Benzyl bromides were prepared from [13C]carbon monoxide via the palladium-catalyzed carboalkoxylation of aryl halides. The asymmetric carbon corresponding to the 2-position in phenylalanine was introduced by the diastereoselective alkylation of Dellaria's oxazinone with [α-13C]benzyl bromides. Finally, ethanolysis, deprotection, hydrogenolysis and acid hydrolysis of the resulting alkylated oxazinones gave L-[3- 13C]phenylalanine and L-[3-13C]tyrosine in high optical purity.

Shapes of dendrimers from rotational-echo double-resonance NMR

The solid-state shape, size, and intermolecular packing of a fifth-generation dendritic macromolecule were determined by a combination of site-specific stable-isotope-labeling, rotational-echo double-resonance (REDOR) NMR and distance-constrained molecula

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

The rearrangement of a mixture of Ph13CH2OPh and PhCH218OPh (with some unlabelled ether) catalysed by AlBr3 in homogeneous solution in 1,2,4-trichlorobenzene and in nitrobenzene has been examined.The literature report of this reaction was shown to be substantially correct: the reaction is very rapid, and ortho-migration of the benzyl group predominates, but does not (in contrast to the earlier report) occur exclusively.The ortho : para ratio of the rearrangement products is ca. 11 in 1,2,4-trichlorobenzene and ca. 4.7 in nitrobenzene.The ether undergoes rearrangement in both solvents without prior scrambling of isotopic labels.In trichlorobenzene, the reaction appears to be almost completely intramolecular, even for para-rearrangement: o-benzylphenol is unscrambled, the para-isomer almost so.In nitrobenzene, o-benzylphenol is virtually unscrambled, the para-isomer ca. 25percent so.A mechanism involving a tight ion-pair (from which some leakage occurs in nitrobenzene) is proposed, and possible explanations of the high ortho : para ratios are considered.

Degenerate Carbon Skeleton Isomerization of the Cyclopentyl Cation in the Gas Phase. Experimental and Theoretical Evidence for the Existence of a Pyramidal C5H9(+) Cation as an Intermediate in the Unimolecular Ethylene Elimination

The investigation of 13C2-labelled isotopomeric bromocyclopentanes (5a, b), cyclobutylmethyl bromide (6a) and 5-bromo-1-pentenes (7a, b) clearly demonstrates, that unimolecular ethylene loss from the gaseous + ions generated from both the cyclic and acyclic precursors is preceded by complete carbon scrambling.Whereas the degenerate isomerization 8a 8b can, in principle, proceed either via the bisected cyclobutylmethyl cation 9 or via the non-classical, pyramidal cation 3, the MINDO/3 calculations reveal, that ethylene loss from C5H9+ involves 3 as an intermediate.From 3 a transition state is reached which can be regarded as a partially opened cyclopropyl cation "solvated" by interaction with C2H4.Descriptions of the syntheses of the 13C2-labelled bromides are given.