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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
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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)
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Safety

Hazard Codes 
Xi
Risk Statements 
36/37/38
Safety Statements 
26-36-37/39
WGK Germany 
3
HazardClass 
IRRITANT
HS Code 
29163990
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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.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
290378
Product name
trans-3,4-Difluorocinnamic acid
Purity
95%
Packaging
5g
Price
$35.4
Updated
2023/06/20
TCI Chemical
Product number
D4161
Product name
trans-3,4-Difluorocinnamic Acid
Purity
>98.0%(GC)(T)
Packaging
1g
Price
$16
Updated
2025/07/31
TCI Chemical
Product number
D4161
Product name
trans-3,4-Difluorocinnamic Acid
Purity
>98.0%(GC)(T)
Packaging
5g
Price
$31
Updated
2025/07/31
TRC
Product number
D447655
Product name
trans-3,4-Difluorocinnamic Acid
Packaging
100g
Price
$235
Updated
2021/12/16
Apolloscientific
Product number
PC2764
Product name
trans-3,4-Difluorocinnamic acid
Purity
97%
Packaging
5g
Price
$17
Updated
2021/12/16
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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

Hexane Trifluoromethanesulfonic acid tert-butyldimethylsilyl ester Diethyl ether Ethyl acetate Sodium bicarbonate Dichloromethane tert-Butyl bromoacetate Sodium hydroxide Triphenylphosphine Magnesium sulfate 3,4-Difluorobenzaldehyde

Preparation Products

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trans-3,4-Difluorocinnamic acid Suppliers

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View Lastest Price from trans-3,4-Difluorocinnamic acid manufacturers

Career Henan Chemical Co
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

112897-97-9, trans-3,4-Difluorocinnamic acidRelated Search:

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  • (E)-3,4-Difluorophenylacrylic acid, (2E)-3-(3,4-Difluorophenyl)prop-2-enoic acid
  • 3,4-DIFLUOROCINNAMIC ACID
  • AKOS 92715
  • TIMTEC-BB SBB006677
  • RARECHEM BK HW 0122
  • TRANS-3,4-DIFLUOROCINNAMIC ACID
  • trans-3,4-Difluorocinnamic acid 97%
  • trans-3,4-Difluorocinnamicacid97%
  • trans-3,4-Difluorociamic acid,95%
  • (E)-3-(3,4-difluorophenyl)-2-propenoate
  • trans-3,4-DifluorocinnamicAcid&gt
  • 2-Propenoic acid, 3-(3,4-difluorophenyl)-, (2E)-
  • rans-3,4-Difluorocinnamicaci
  • trans-3-(3,4-Difluorophenyl)acrylic Acid
  • trans-3,4-Difluorocinnamic acid USP/EP/BP
  • (E)-3-(3,4-difluorophenyl)prop-2-enoic acid
  • Phenylbutazone Impurity 35
  • <i>trans</i>-3,4-Difluorocinnamic acid
  • 112897-97-9
  • Organic Building Blocks
  • Building Blocks
  • C9
  • Carboxylic Acids
  • Carbonyl Compounds
  • Aromatic Cinnamic Acids, Esters and Derivatives
  • Cinnamic acid
  • Miscellaneous
  • C9
  • Carbonyl Compounds
  • Carboxylic Acids
  • Fluoro-contained cinnamic acid series