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| CAS No.: | 202865-71-2 |
|---|---|
| Name: | 5-BROMO-2-FLUOROCINNAMIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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|
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| Formula: | C9H6BrFO2 |
| Molecular Weight: | 245.04 |
| Synonyms: | 3-(5-Bromo-2-fluorophenyl)acrylic acid; |
| Density: | 1.685 g/cm3 |
| Melting Point: | 195-199 °C |
| Boiling Point: | 335.958 °C at 760 mmHg |
| Flash Point: | 156.982 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 37.30000 |
| LogP: | 2.68600 |
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Specification
The 5-Bromo-2-fluorocinnamic acid, with CAS registry number 202865-71-2, belongs to the following product categories: (1)Fluoro-contained cinnamic acid series; (2)Aromatic Cinnamic Acids, Esters and Derivatives; (3)Cinnamic acid; (4)Acids & Esters; (5)Bromine Compounds; (6)Fluorine Compounds. It has the systematic name of (2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid. This chemical is a kind of white to light yellow crystal powder.
Physical properties of 5-Bromo-2-fluorocinnamic acid: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/BCF (pH 5.5): 1.72; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.88; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 51.39 cm3; (14)Molar Volume: 145.4 cm3; (15)Polarizability: 20.37×10-24cm3; (16)Surface Tension: 51.5 dyne/cm; (17)Enthalpy of Vaporization: 61.12 kJ/mol; (18)Vapour Pressure: 4.55E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 5-Bromo-2-fluorocinnamic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: Fc1c(\C=C\C(=O)O)cc(Br)cc1
(2)InChI: InChI=1/C9H6BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
(3)InChIKey: ROTBALNVXDGIQY-DAFODLJHBM
(4)Std. InChI: InChI=1S/C9H6BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
(5)Std. InChIKey: ROTBALNVXDGIQY-DAFODLJHSA-N