86318-33-4

Basic information

• Product Name: 1,3-DIBROMOPROPANE-1,3-13C2
• Synonyms: 1,3-DIBROMOPROPANE-1,3-13C2
• CAS NO: 86318-33-4
• Molecular Formula: C3H6Br2
• Molecular Weight: 203.91
• Product Categories: Alphabetical Listings;D;Stable Isotopes
• Mol File: 86318-33-4.mol

Chemical Properties

• Melting Point: -34 °C(lit.)
• Boiling Point: 167 °C(lit.)
• Flash Point: 56 °C
• Appearance: /
• Density: 2.008 g/mL at 25 °C
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 1,3-DIBROMOPROPANE-1,3-13C2(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-DIBROMOPROPANE-1,3-13C2(86318-33-4)
• EPA Substance Registry System: 1,3-DIBROMOPROPANE-1,3-13C2(86318-33-4)

Safety Data

• Hazard Codes: Xn,N
• Statements: 10-22-38-51/53
• Safety Statements: 16-26-36-61
• RIDADR: UN 1993 3/PG 3
• WGK Germany: 2
• Hazardous Substances Data: 86318-33-4(Hazardous Substances Data)

Upstream product

• 86318-32-3 <1,3-¹³C₂>-1,3-Propandiol 

Relevant articles and documents

Synthesis of an Isotopically Isomeric Mixture of 1,4,6,8-Tetramethyl2>azulene and Its Thermal Reaction with Dimethyl Acetylenedicarboxylate

Sodium 2>cyclopentadienide in tetrahydrofuran (THF) has been prepared from the corresponding labelled 2>cyclopentadiene which was synthesized from 13CO2 and (chloromethyl)trimethylsilane (cf.Scheme 10) according to an established procedure.It could be shown that the acetate pyrolysis of cis-cyclopentane-1,2-diyl diacetate (cis-22) at 550 +/- 5 deg under reduced pressure (60 Torr) gives five times as much cyclopentadiene as trans-22.The reaction of sodium 2>cyclopentadienide with 2,4,6-trimethylpyrylium tetrafluoroborate in THF leads to the formation of the statistically expected 2:2:1 mixture of 4,6,8-trimethyl2>-, -2>-, and -2>azulene (20; cf.Scheme 7 and Fig. 1).Formylation and reduction of the 2:2:1 mixture 2>-20 results in the formation of a 1:1:1:1:1 mixture of 1,4,6,8-tetramethyl2>-, -2>-, -2>-, -2>-, and -2>azulene (5; cf.Scheme 8 and Fig. 2).The measured 2J(13C,13C) values of 2>-20 and 2>-5 are listed in Tables 1 and 2.Thermal reaction of the 1:1:1:1:1 mixture 2>-5 with the four-fold amound of dimethyl acetylenedicarboxylate (ADM) at 200 deg in tetralin (cf.Scheme 2) gave 5,6,8,10-tetramethyl-2>heptalene-1,2-dicarboxylate (2>-6a; 22percent), its double-bond-shifted (DBS) isomer 2>-6b (19percent), and the corresponding azulene-1,2-dicarboxylate 7 (18percent).The isotopically isomeric mixture of 2>-6a showed no 1J(13C,13C) at C(5) (cf.Fig. 3).This finding is in agreement with the fact that expected primary tricyclic intermediate 2>-8 exhibits at 200 deg in tetralin only cleavage of the C(1)-C(10) bond and formation of a C(7)-C(10) bond (cf.Schemes 6 and 9), but no cleavage of the C(1)-C(11) bond and formation of a C(7)-C(11)-bond.The limits of detection of the applied method is Y>/= 96percent for the observed process, i.e., 2>-5 + ADM -> 2>-8 -> 2>-9 -> 2>-6a (cf.Scheme 6).

Carbon-Scrambling of Gaseous Cyclopentadiene Radical Cation. A Mass Spectrometric Process Related to the Photo-Transposition of Carbon Atoms in Cyclopentadiene

The experimentally obtained result that cyclopentadiene radical cations (1+.) prior to dissociation to C2H2 and H2C=C=CH2+. (14) undergo complete carbon atom scrambling is investigated by means of semi-empirical molecular orbital calculations (MINDO/3).The results show that there exist at least three competing pathways all of which proceed via transition states lower in energy than the dissociation barrier for generating C2H2+H2C=C=CH2+..The energetically favoured pathway proceeds via 1+. -> 10+. -> 11+. which is the precise analogue of the photo-induced isomerization of cyclopentadiene.