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| CAS No.: | 289038-17-1 |
|---|---|
| Name: | 2-BROMO-4-FLUOROCINNAMIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H6BrFO2 |
| Molecular Weight: | 245.048 |
| Synonyms: | 2-Bromo-4-fluorocinnamic acid; |
| Density: | 1.685 g/cm3 |
| Melting Point: | 237-238 °C |
| Boiling Point: | 332.8 °C at 760 mmHg |
| Flash Point: | 155.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 2.68600 |
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Specification
The 2-Propenoicacid, 3-(2-bromo-4-fluorophenyl)-, with the CAS registry number 289038-17-1, is also known as 2-Bromo-4-fluorocinnamic acid. It belongs to the product categories of Aromatic Cinnamic Acids, Esters and Derivatives; Acids & Esters; Bromine Compounds; Fluorine Compounds. This chemical's molecular formula is C9H6BrFO2 and molecular weight is 245.0451. Its systematic name is called (2E)-3-(2-bromo-4-fluorophenyl)prop-2-enoic acid.
Physical properties of 2-Propenoicacid, 3-(2-bromo-4-fluorophenyl)-: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 1.31 ; (3)ACD/BCF (pH 5.5): 2.07; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 17.16; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.624; (11)Molar Refractivity: 51.39 cm3; (12)Molar Volume: 145.4 cm3; (13)Surface Tension: 51.5 dyne/cm; (14)Density: 1.685 g/cm3; (15)Flash Point: 155.1 °C; (16)Enthalpy of Vaporization: 60.75 kJ/mol; (17)Boiling Point: 332.8 °C at 760 mmHg; (18)Vapour Pressure: 5.67E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(F)ccc1/C=C/C(=O)O
(2)InChI: InChI=1/C9H6BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
(3)InChIKey: KCEJGSKYYLDTNE-DUXPYHPUBM