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CAS No.: | 5669-19-2 |
---|---|
Name: | 2-Benzylacrylic acid |
Article Data: | 58 |
Molecular Structure: | |
Formula: | C10H10O2 |
Molecular Weight: | 162.188 |
Synonyms: | Hydrocinnamicacid, a-methylene- (6CI,8CI);2-Methylene-3-phenylpropanoicacid;NSC 192640;a-Benzylacrylic acid;a-Methylenebenzenepropanoicacid; |
EINECS: | 219-673-9 |
Density: | 1.12 g/cm3 |
Melting Point: | 66-68 °C |
Boiling Point: | 326.1 °C at 760 mmHg |
Flash Point: | 230.1 °C |
Appearance: | White Solid |
PSA: | 37.30000 |
LogP: | 1.86990 |
2-Benzylacrylic acid ethyl ester
2-Benzyl-2-propenoic acid
Conditions | Yield |
---|---|
With lithium hydroxide In tetrahydrofuran; water for 15h; Heating; | 100% |
With ethanol; sodium hydroxide In dichloromethane at 10 - 20℃; for 3.5h; Time; Reflux; | 92.8% |
With potassium hydroxide In methanol for 18h; | 80% |
Conditions | Yield |
---|---|
With diethylamine for 5h; Mannich reaction; | 98% |
With diethylamine In ethyl acetate at 0℃; for 3h; Reflux; | 90% |
With diethylamine In ethyl acetate for 4h; Inert atmosphere; Reflux; | 87% |
Conditions | Yield |
---|---|
Stage #1: 2-benzylmalonic acid With formaldehyd; diethylamine In ethyl acetate at 0 - 20℃; for 1.5h; Heating / reflux; Stage #2: With hydrogenchloride; water at 10℃; | 90% |
Stage #1: 2-benzylmalonic acid With formaldehyd; diethylamine In ethyl acetate Stage #2: With potassium hydroxide | |
Multi-step reaction with 2 steps 1: concentrated ammonia View Scheme |
(Z)-3-Phenyl-2-trimethylsilanylmethyl-acrylic acid ethyl ester
A
2-Benzyl-2-propenoic acid
B
2-methyl-3-phenylacrylic acid
Conditions | Yield |
---|---|
With potassium hydroxide; water In methanol for 3h; Reflux; | A 12% B 87% |
2-Benzyl-2-propenoic acid
Conditions | Yield |
---|---|
With sodium hydroxide at 100℃; for 2h; | 80% |
5-benzyl-5-hydroxymethyl-2,2-dimethyl-[1,3]dioxane-4,6-dione
2-Benzyl-2-propenoic acid
Conditions | Yield |
---|---|
With hydrogen bromide In water; acetic acid for 2h; Heating; | 76% |
2-Benzyl-2-propenoic acid
Conditions | Yield |
---|---|
With hydrogen bromide; acetic acid at 90℃; for 18h; | 72.4% |
With hydrogen bromide; acetic acid In water at 80℃; for 72h; |
Conditions | Yield |
---|---|
With potassium hydroxide In methanol | 66% |
Conditions | Yield |
---|---|
With sodium hydroxide In methanol for 20h; Ambient temperature; | 65% |
With potassium hydroxide In ethanol Heating; | |
With lithium hydroxide monohydrate; water In tetrahydrofuran at 70℃; for 3h; |
(Z)-3-Phenyl-2-trimethylsilanylmethyl-acrylic acid ethyl ester
A
(2Z)-3-phenyl-2-[(trimethylsilyl)methyl]prop 2-enoic acid
B
2-Benzyl-2-propenoic acid
C
2-methyl-3-phenylacrylic acid
Conditions | Yield |
---|---|
With potassium hydroxide; water In methanol for 0.333333h; Reflux; | A 19% B 13% C 64% |
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The CAS registry number of 2-Benzyl acrylic acid is 5669-19-2. The IUPAC name is 2-benzylprop-2-enoic acid. In addition, the molecular formula is C10H10O2. What's more, it is a kind of white solid and belongs to the classes of Racecadotril; Aliphatics; Aromatics. It can be used as pharmaceutical intermediates and raw materials in organic synthesis. Besides, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/BCF (pH 5.5): 4.06; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 47.41; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 46.2 cm3; (14)Molar Volume: 144.7 cm3; (15)Polarizability: 18.31 ×10-24cm3; (16)Surface Tension: 42.8 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 230.1 °C; (19)Enthalpy of Vaporization: 59.99 kJ/mol; (20)Boiling Point: 326.1 °C at 760 mmHg; (21)Vapour Pressure: 8.97E-05 mmHg at 25°C.
Preparation of 2-Benzyl acrylic acid: it can be prepared by a-Benzylacrylsaeuremethylester. This reaction will need reagent aq. NaOH and solvent methanol. The reaction time is 20 hours with ambient temperature. The yield is about 65%.
Uses of 2-Benzyl acrylic acid: it can react with thioacetic acid to get 2-acetylsulfanylmethyl-3-phenyl-propionic acid. This reaction is a kind of addition reaction. It will need solvent tetrahydrofuran. The reaction time is 18 hours at reaction temperature of 50 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C(=C)Cc1ccccc1
(2)InChI: InChI=1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
(3)InChIKey: RYNDYESLUKWOEE-UHFFFAOYAD