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| CAS No.: | 451-69-4 |
|---|---|
| Name: | 2-Fluorocinnamic acid |
| Molecular Structure: | |
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|
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| Formula: | C9H7FO2 |
| Molecular Weight: | 166.152 |
| Synonyms: | Cinnamic acid,o-fluoro- (7CI,8CI);3-(2-Fluorophenyl)acrylic acid;3-(2-Fluorophenyl)propenoic acid;NSC 73989;o-Fluorocinnamic acid;BRN 1863963;3-(2-Fluorophenyl)prop-2-enoic acid; |
| EINECS: | 207-195-3 |
| Density: | 1.285 g/cm3 |
| Melting Point: | 179-183 °C |
| Boiling Point: | 281.6 °C at 760 mmHg |
| Flash Point: | 124.1 °C |
| Solubility: | Soluble in water |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi,  C
|
| Risk Codes: | 36/37/38-34 |
| Safety: | 37/39-26-45-36/37/39-27 |
| PSA: | 37.30000 |
| LogP: | 1.92350 |
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Specification
The 2-Fluorocinnamic acid with CAS registry number of 451-69-4 is also known as 3-(2-Fluorophenyl)acrylic acid. The systematic name is 3-(2-Fluorophenyl)prop-2-enoic acid. It belongs to product categories of Fluoro-contained Cinnamic Acid Series; Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic Acid; Miscellaneous; Acids & Esters; Fluorine Compounds; C9; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 207-195-3. In addition, the formula is C9H7FO2 and the molecular weight is 166.15. This chemical is a white to light yellow crystal powder and should be sealed in cool and dry place away from oxidizing agents.
Physical properties about 2-Fluorocinnamic acid are: (1)ACD/LogP: 2.47; (2)ACD/LogD (pH 5.5): 0.66; (3)ACD/LogD (pH 7.4): -0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.22; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.591; (12)Molar Refractivity: 43.7 cm3; (13)Molar Volume: 129.2 cm3; (14)Surface Tension: 47.4 dyne/cm; (15)Density: 1.285 g/cm3; (16)Flash Point: 124.1 °C; (17)Enthalpy of Vaporization: 54.97 kJ/mol; (18)Boiling Point: 281.6 °C at 760 mmHg; (19)Vapour Pressure: 0.00167 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it may cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. SMILES: Fc1ccccc1C=CC(=O)O
2. InChI: InChI=1/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)
3. InChIKey: IOUDZAFBPDDAMK-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 285, 1953. |