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| CAS No.: | 1866-38-2 |
|---|---|
| Name: | 3-Chlorocinnamic acid |
| Article Data: | 74 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H7ClO2 |
| Molecular Weight: | 182.606 |
| Synonyms: | Cinnamicacid, m-chloro- (6CI,7CI,8CI);3-(3-Chlorophenyl)acrylic acid;m-Chlorocinnamic acid; |
| EINECS: | 217-478-3 |
| Density: | 1.332 g/cm3 |
| Melting Point: | 161-164 °C(lit.) |
| Boiling Point: | 326.2 °C at 760 mmHg |
| Flash Point: | 151.1 °C |
| Appearance: | white crystalline powder or crystals |
| Hazard Symbols: |
 Xn; Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 37.30000 |
| LogP: | 2.43780 |
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Specification
The CAS registry number of 3-Chlorocinnamic acid is 1866-38-2. Its EINECS registry number is 217-478-3. The IUPAC name is 3-(3-chlorophenyl)prop-2-enoic acid. In addition, the molecular formula is C9H7ClO2 and the molecular weight is 182.60. It is also called m-Chlorocinnamic acid. What's more, it is a kind of white crystalline powder or crystals and belongs to the classes of Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic acid; Acids & Esters; Chlorine Compounds.
Physical properties about this chemical are: (1)ACD/LogP: 3.02; (2)ACD/LogD (pH 5.5): 1.21 ; (3)ACD/BCF (pH 5.5): 1.8; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 16.28; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.627; (12)Molar Refractivity: 48.6 cm3; (13)Molar Volume: 136.9 cm3; (14)Polarizability: 19.26 ×10-24cm3; (15)Surface Tension: 52 dyne/cm; (16)Density: 1.332 g/cm3; (17)Flash Point: 151.1 °C; (18)Enthalpy of Vaporization: 60 kJ/mol; (19)Boiling Point: 326.2 °C at 760 mmHg; (20)Vapour Pressure: 8.89E-05 mmHg at 25°C.
Preparation of 3-Chlorocinnamic acid: it can be prepared by 3-chloro-benzaldehyde and malonic acid. This reaction will need catalyst expansive graphite and solvent ethyl acetate. It also needs ultrasound irradiation. The reaction time is 6 hours at reaction temperature of 43 °C. The yield is about 98%. In addition, this reaction is a kind of knoevenagel condensation reaction.
Uses of 3-Chlorocinnamic acid: it can be used as pharmaceutical and pesticide intermediates. And it is the raw material for the production of 5-Chloro-1-indanone. In addition, it can be used to get 3-chloro-benzaldehyde. This reaction will need reagent KMnO4/alumina and solvent CH2Cl2. The yield is about 91% at reaction temperature of 20 °C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing and avoid contact with skin and eyes and do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC(=CC(=C1)Cl)C=CC(=O)O
(2)InChI: InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)
(3)InChIKey: FFKGOJWPSXRALK-UHFFFAOYSA-N