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Name |
5-Bromo-2-fluorocinnamic acid |
EINECS | N/A |
CAS No. | 202865-71-2 | Density | 1.685 g/cm3 |
PSA | 37.30000 | LogP | 2.68600 |
Solubility | N/A | Melting Point |
195-199 °C |
Formula | C9H6BrFO2 | Boiling Point | 335.958 °C at 760 mmHg |
Molecular Weight | 245.04 | Flash Point | 156.982 °C |
Transport Information | N/A | Appearance | white to light yellow crystal powder |
Safety | 37/39-26 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3-(5-Bromo-2-fluorophenyl)acrylic acid; |
Article Data | 1 |
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