trans-3,4-Difluorocinnamic acid
- Product Name
- trans-3,4-Difluorocinnamic acid
- CAS No.
- 112897-97-9
- Chemical Name
- trans-3,4-Difluorocinnamic acid
- Synonyms
- AKOS 92715;RARECHEM BK HW 0122;TIMTEC-BB SBB006677;3,4-DIFLUOROCINNAMIC ACID;Phenylbutazone Impurity 35;rans-3,4-Difluorocinnamicaci;TRANS-3,4-DIFLUOROCINNAMIC ACID;trans-3,4-DifluorocinnamicAcid>trans-3,4-Difluorociamic acid,95%;trans-3,4-Difluorocinnamicacid97%
- CBNumber
- CB4452689
- Molecular Formula
- C9H6F2O2
- Formula Weight
- 184.14
- MOL File
- 112897-97-9.mol
trans-3,4-Difluorocinnamic acid Property
- Melting point:
- 194-196 °C(lit.)
- Boiling point:
- 281.3±25.0 °C(Predicted)
- Density
- 1.3056 (estimate)
- storage temp.
- 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 4.27±0.10(Predicted)
- color
- White to Almost white
- BRN
- 7370322
- CAS DataBase Reference
- 112897-97-9(CAS DataBase Reference)
Safety
- Hazard Codes
- Xi
- Risk Statements
- 36/37/38
- Safety Statements
- 26-36-37/39
- WGK Germany
- 3
- HazardClass
- IRRITANT
- HS Code
- 29163990
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P271Use only outdoors or in a well-ventilated area.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- 290378
- Product name
- trans-3,4-Difluorocinnamic acid
- Purity
- 95%
- Packaging
- 5g
- Price
- $35.4
- Updated
- 2023/06/20
- Product number
- D4161
- Product name
- trans-3,4-Difluorocinnamic Acid
- Purity
- >98.0%(GC)(T)
- Packaging
- 1g
- Price
- $16
- Updated
- 2025/07/31
- Product number
- D4161
- Product name
- trans-3,4-Difluorocinnamic Acid
- Purity
- >98.0%(GC)(T)
- Packaging
- 5g
- Price
- $31
- Updated
- 2025/07/31
- Product number
- D447655
- Product name
- trans-3,4-Difluorocinnamic Acid
- Packaging
- 100g
- Price
- $235
- Updated
- 2021/12/16
- Product number
- PC2764
- Product name
- trans-3,4-Difluorocinnamic acid
- Purity
- 97%
- Packaging
- 5g
- Price
- $17
- Updated
- 2021/12/16
trans-3,4-Difluorocinnamic acid Chemical Properties,Usage,Production
Chemical Properties
white to light yellow crystal powder
Uses
trans-3,4-Difluorocinnamic Acid is a starting material in the preparation of Ticagrelor (T437700), which is the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel.
Synthesis
141-82-2
34036-07-2
112897-97-9
GENERAL METHOD: 3,4-difluorobenzaldehyde (10 mmol), malonic acid (30 mmol, 3.12 g) and piperidine (0.5 mL) were dissolved in pyridine (20 mL) and the reaction mixture was heated to reflux for 4 hours. Upon completion of the reaction, the solution was cooled to room temperature and slowly poured into pre-cooled aqueous 3 M HCl solution (100 mL). The precipitated white solid was collected by filtration and washed sequentially with deionized water (350 mL), 5% w/v aqueous NaHCO3 solution (20 mL) and deionized water (250 mL). The resulting solid was dried in an oven at 60 °C. If necessary, the crude product can be purified by recrystallization using a solvent mixture of EtOH/H2O.4.3.1. (E)-3-(3,4-difluorophenyl)acrylic acid (2j). Yield: 1.70 g (92%).1H NMR (DMSO-d6, 400 MHz) δ: 7.85-7.91 (m, 1H), 7.55-7.57 (m, 1H), 7.56 (d, J=16.0 Hz, 1H), 7.43-7.50 (m, 1H), 6.57 (d, J=16.0 Hz, 1H).13C NMR (DMSO-d6, 101 MHz) δ: 167.30, 150.35 (dd, 1JCF=248 Hz, 2JCF=13 Hz), 149.64 (dd, 1JCF=244 Hz, 2JCF=13 Hz), 141.64, 132.03 (dd, 3JCF=6 Hz, 4JCF=4 Hz). 125.82 (dd, 3JCF=7 Hz, 4JCF=3 Hz), 120.68, 117.88 (d, 2JCF=17 Hz), 116.65 (d, 2JCF=18 Hz).
References
[1] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
[2] Molecular Crystals and Liquid Crystals, 2010, vol. 528, p. 138 - 146
[3] Chemical Biology and Drug Design, 2013, vol. 81, # 2, p. 275 - 283
[4] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 20, p. 5726 - 5732
trans-3,4-Difluorocinnamic acid Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from trans-3,4-Difluorocinnamic acid manufacturers
- Product
- trans-3,4-Difluorocinnamic acid 112897-97-9
- Price
- US $1.00/KG
- Min. Order
- 1KG
- Purity
- 98%
- Supply Ability
- 10 tons
- Release date
- 2020-01-10