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2-Chlorocinnamic acid

2-Chlorocinnamic acid structure

CAS No:
3752-25-8
Formula:
C9H7ClO2
Chemical Name:
2-Chlorocinnamic acid
Synonyms:
2-Propenoic acid,3-(2-chlorophenyl)-;Cinnamic acid,o-chloro-;3-(2-Chlorophenyl)-2-propenoic acid;2-Chlorocinnamic acid;o-Chlorocinnamic acid;3-(2-Chlorophenyl)propenoic acid;NSC 4792;3-(2-Chlorophenyl)acrylic acid
Categories:
Flavors and Fragrances > Synthetic Fragrances

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Description

white to light yellow crystal powder

2-Chlorocinnamic acid Basic Attributes

Molecular Weight：

182.6

Exact Mass：

182.60

BRN：

1365198

EC Number：

223-154-2

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

2.5

Appearance：

white to light yellow crystal powder

Density：

1.3±0.1 g/cm3

Melting Point：

205 °C

Boiling Point：

321.6°C at 760 mmHg

Flash Point：

148.3±20.9 °C

Refractive Index：

1.628

Storage Conditions：

Room temperature.

Safety Information

wgk germany：

hazard class code：

20/21/22-36/37/38-22

safety instructions：

36-26-36/37

RTECS Number：

GD8450000

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

2-Chlorocinnamic acid Use and Manufacturing

Methods of Manufacturing

A mixture of 18.4 g (0.19 mol) of potassium acetate in 70.3 g (0.5 mol) 2-chlorobenzaldehyde is heated to 145°C. Next 76.5 g (0.75 mol) of acetic anhydride is added in 1 hour. After dosing of 0.50 mol of acetic anhydride the mixture became clear. The mixture is stirred at 145°C during 18 hours. The hot reaction mixture is poured into a mixture of 670 g of 6.4 w/w percent aqueous NaOH (1.1 mol, 2.1 eq based on 2-chlorobenzaldehyde) and 200 mL toluene at 80°C. The final pH was 7.4. After separation of the organic phase, the water layer is again extracted with 100 mL of toluene at 80°C. The combined water phases are acidified with 380 g of 25 w/w percent HStep (i) Preparation of 3-(2-chloro-phenyl)-acrylic acid (compound (3)); A mixture of 18.4 g (0.19 mol) of potassium acetate in 70.3 g (0.5 mol) 2-chlorobenzaldehyde is heated to 145°C. Next 76.5 g (0.75 mol) of acetic anhydride is added in 1 hour. After dosing of 0.50 mol of acetic anhydride the mixture became clear. The mixture is stirred at 145General procedure: Acrylic acids 3a-f were prepared according to Chiriac et al.10 A 500 mL three necked round bottom flask equipped with a reflux condenser carrying calcium chloride guard tube, kept in ice-bath, was charged with acetic acid (0.7 mol). Under stirring, sodium borohydride (0.133 mol) was added slowly in small portions into the flask. During this the temperature was maintained below 10°C. The mixture was stirred for half hour at RT and then for one hour at 90-100°C in an oil bath. To this solution, aldehyde (0.1 mol) was added and then N-methyl pyrrolidone (9.91 g) was added as solvent. This solution was refluxed at 185-90°C for 10 hr in an oil bath. After cooling to RT, the above reaction mixture was treated with 50 mL of water and then with saturated sodium bicarbonate solution with vigorous shaking. There was an alkaline reaction and after completion of the reaction it was filtered. To remove the unreactive aldehyde, the filtrate was distilled under vacuum, until the distillate was no longer cloudy. The solution was treated with hydrochloric acid solution (2.7 N) till there was no further reaction. The precipitates of acid were obtained. Absence of spot of aldehyde on thin layer chromatographic plates revealed the homogeneity of acid.

Uses

For organic synthesis

Computed Properties

Molecular Weight:182.60
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:182.0134572
Monoisotopic Mass:182.0134572
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:189
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-Chlorocinnamic acid

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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2-Chlorocinnamic acid

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