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2-Bromo-3,3,3-Trifluoropropene 

Spectra 

HLS study number: WAG0006 

Version ID: Final 

Issue date: 26 July 2012 
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Sponsor and Test Facility 

Sponsor American Pacific Corporation 

3883 Howard Hughes Parkway 

Suite 700 

Las Vegas 

NV 89169 

USA 

Test facility Huntingdon Life Sciences 

Eye Research Centre 

Eye 

Suffolk 

IP23 7PX 

UK 

NMR spectrometry London Metropolitan University 

(subcontracted) Institute for Health Research and Policy 

166-220 Holloway Road 

London 

N7 8DB 

UK 

The NMR spectrometry was performed under the supervision of Dr Annie Bligh 

(Responsible Analyst). The laboratories are not a member of the UK GLP compliance 

programme. 
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Table of Contents 

Sponsor and Test Facility ....................................................................................................... 2

Compliance with Good Laboratory Practice............................................................................ 4

Quality Assurance Statement ................................................................................................. 5

Contributing Scientists ............................................................................................................ 6

Summary................................................................................................................................. 7

1. Introduction .................................................................................................................... 8

1.1 Objective ............................................................................................................ 8

1.2 Regulatory compliance....................................................................................... 8

1.3 Study schedule................................................................................................... 8

1.4 Maintenance of records...................................................................................... 8

2. Test Substance .............................................................................................................. 9

3. Experimental Procedures............................................................................................. 10

3.1 Ultraviolet/visible absorption spectrum............................................................. 10

3.1.1 Apparatus ............................................................................................. 10

3.1.2 Procedure ............................................................................................. 10

3.1.3 Results.................................................................................................. 10

3.1.4 Conclusion............................................................................................ 10

3.2 Infrared spectrum ............................................................................................. 14

3.2.1 Apparatus ............................................................................................. 14

3.2.2 Procedure ............................................................................................. 14

3.2.3 Results.................................................................................................. 14

3.2.4 Conclusion............................................................................................ 14

3.3 Nuclear magnetic resonance spectrum............................................................ 16

3.3.1 Apparatus ............................................................................................. 16

3.3.2 Procedure ............................................................................................. 16

3.3.3 Results.................................................................................................. 16

3.3.4 Conclusion............................................................................................ 16

List of Annexes 

Annex 1 Eye Research Centre GLP Compliance Statement 2011.............................. 18


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Contributing Scientists 

2-Bromo-3,3,3-trifluoropropene: Spectra 

Study management 

P Sydney BSc MSc 

Study Director 

Product Chemistry 

Other responsible staff 

L Lawson MChem 

Scientist 

Product Chemistry 

B Turner BSc 

Scientist 

Product Chemistry 
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Summary 

Spectral analysis was performed to aid in the characterisation of the test substance, 

2-Bromo-3,3,3-trifluoropropene. 

Ultraviolet/visible, infrared and nuclear magnetic resonance spectra were recorded and found 

to be consistent with the assigned structure of the molecule. 
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1. Introduction 

1.1 Objective 

Spectral analysis was performed to aid in the characterisation of the test substance, 

2-Bromo-3,3,3-trifluoropropene. 

1.2 Regulatory compliance 

The study was conducted in accordance with accepted principles in order to meet the 

requirements of Commission Regulation (EC) No. 440/2008 and the OECD Guidelines for 

the Testing of Chemicals. 

1.3 Study schedule 

Study initiation date : 09 November 2011 

Experimental start date : 22 November 2011 

Experimental completion date : 03 July 2012 

Study completion date : 26 July 2012 

1.4 Maintenance of records 

Primary data from the tests, and a copy of the final report, are stored in the archives of 

Huntingdon Life Sciences. 
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2. Test Substance 

Identity: 2-Bromo-3,3,3-trifluoropropene 

 

Chemical structure: F

F

F

CH2

Br

 

CAS number: 1514-82-5 

 

Appearance: Clear liquid with a slight yellow tint 

 

Storage conditions: Room temperature 

 

Lot number: KgF080 

 

Purity: 99.9% excluding stabilisers 

 

Stabilisers: 

 

Expiry date: 01 August 2012 

 

Date received: 12 September 2011 

 
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3. Experimental Procedures 

3.1 Ultraviolet/visible absorption spectrum 

3.1.1 Apparatus 

Camspec M550 UV-Visible Spectrophotometer 

Calibration: Wavelength scale calibrated using holmium glass filter. 

 Absorbance scale calibrated against acidified potassium dichromate solution. 

3.1.2 Procedure 

Definitive ultraviolet/visible (UV/vis) absorption spectra for 2-Bromo-3,3,3-trifluoropropene 

were measured in purified water, 0.1M aqueous hydrochloric acid and 0.1M aqueous sodium 

hydroxide under the following conditions. The solutions contained acetonitrile (5% v/v) to 

aid dissolution. 

Concentration: 250 mg/l 

 

Cell type: Quartz 

 

Cell path length: 1 cm 

 

Scan range: 200 - 400 nm 

 

Bandwidth: 2 nm 

The corresponding blank solvent systems were used as references as appropriate. Preliminary 

spectra had indicated no absorbance between 400 and 800 nm. 

3.1.3 Results 

The spectra are shown in Figures 1 to 3. Some low wavelength absorbance was evident, but 

there were no significant absorption wavelength maxima (λmax) above solvent cut-off 

wavelengths (approximately 210 nm for neutral and acidic media; 220 nm for the basic 

medium). 

3.1.4 Conclusion 

The UV/vis spectra were consistent with the assigned structure of 2-Bromo-3,3,3-

trifluoropropene. 
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Figure 1 UV/vis spectrum of 2-Bromo-3,3,3-trifluoropropene 

(250 mg/l in purified water) 

0.00

0.20

0.40

0.60

0.80

1.00

1.20

1.40

1.60

1.80

2.00

200 220 240 260 280 300 320 340 360 380 400

Absorbance

Wavelength, λ (nm)
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Figure 2 UV/vis spectrum of 2-Bromo-3,3,3-trifluoropropene 

(250 mg/l in 0.1M aqueous HCl) 

0.00

0.20

0.40

0.60

0.80

1.00

1.20

1.40

1.60

1.80

2.00

200 220 240 260 280 300 320 340 360 380 400

Absorbance

Wavelength, λ (nm)
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Figure 3 UV/vis spectrum of 2-Bromo-3,3,3-trifluoropropene 

(250 mg/l in 0.1M aqueous NaOH) 

0.00

0.20

0.40

0.60

0.80

1.00

1.20

1.40

1.60

1.80

2.00

200 220 240 260 280 300 320 340 360 380 400

Absorbance

Wavelength, λ (nm)
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3.2 Infrared spectrum 

3.2.1 Apparatus 

Cary 630 Fourier Transform - Infrared (FT-IR) Spectrometer. 

Calibration: Wavelength scale calibrated against a polystyrene film. 

3.2.2 Procedure 

The infrared (IR) absorption spectrum of 2-Bromo-3,3,3-trifluoropropene was recorded over 

the scan range 4000 to 500 cm-1 (Figure 4). The instrumental parameters were as follows: 

Resolution: 4.0 cm-1

Number of scans: 64 

3.2.3 Results 

The spectrum showed the presence of characteristic absorption bands as follows: 

Frequency (cm-1) Observation Assignment 

 

1635 Weak, sharp band C=C stretching 

 

1500 - 1000 Series of strong, sharp bands C-F stretching 

 C-H deformation, in-plane 

<1000 Series of weak/medium, sharp bands C-Br stretching 

 C-H deformation, out-of-plane 

 

3.2.4 Conclusion 

The IR spectrum was consistent with the assigned structure of 2-Bromo-3,3,3-

trifluoropropene. 
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Figure 4 IR spectrum of 2-Bromo-3,3,3-trifluoropropene 
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3.3 Nuclear magnetic resonance spectrum 

3.3.1 Apparatus 

Bruker Avance 500 MHz Nuclear Magnetic Resonance (NMR) Spectrometer. 

Calibration: The spectrometer was internally calibrated relative to tetramethylsilane (TMS). 

3.3.2 Procedure 

A solution of 2-Bromo-3,3,3-trifluoropropene was prepared in deuterochloroform. A 

1

H-NMR spectrum (Figure 5) was obtained using the conditions listed on the spectrum. 

3.3.3 Results 

Details of the spectral data are given in the following table: 

Chemical shift (ppm) relative to TMS Assignment 

 

6.5, 6.0 =CH2 

 

7.3, 1.5 Solvent signals

 

3.3.4 Conclusion 

The NMR spectrum was consistent with the assigned structure of 2-Bromo-3,3,3-

trifluoropropene. 
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Figure 5 NMR spectrum of 2-Bromo-3,3,3-trifluoropropene 
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Annex 1 Eye Research Centre GLP Compliance Statement 2011