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CAS No.: | 84315-23-1 |
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Name: | 3,5-DIFLUOROCINNAMIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H6F2O2 |
Molecular Weight: | 184.142 |
Synonyms: | 3,5-Difluorocinnamicacid;3-(3,5-Difluorophenyl)acrylic acid;3',5'-Difluorocinnamic acid;(2E)-3-(3,5-Difluorophenyl)-2-propenoic acid;(2E)-3-(3,5-Difluorophenyl)acrylic acid;(2E)-3-(3,5-Difluorophenyl)prop-2-enoic acid;(E)-3-(3,5-Difluorophenyl)acrylic acid;(E)-3-(3,5-Difluorophenyl)prop-2-enoic acid;2-Propenoic acid, 3-(3,5-difluorophenyl)-, (2E)-;3,5-Difluorocinnamic acid; |
Density: | 1.379 g/cm3 |
Melting Point: | 204-205 °C(lit.) |
Boiling Point: | 272 °C at 760 mmHg |
Flash Point: | 118.3 °C |
Appearance: | white to off-white fluffy shiny powder or needles |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-26/37/39 |
PSA: | 37.30000 |
LogP: | 2.06260 |
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The IUPAC name of this chemical is (E)-3-(3,5-difluorophenyl)prop-2-enoate. With the CAS registry number 84315-23-1, it is also named as 2-Propenoic acid,3-(3,5-difluorophenyl)-. In addition, the formula is C9H6F2O2 and the molecular weight is 184.139546. What's more, it belongs to the classes of Fluoro-contained cinnamic acid series; Cinnamic acid; Miscellaneous. It has irritant.
Physical properties about this chemical are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.71; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 43.69 cm3; (15)Molar Volume: 133.4 cm3; (16)Polarizability: 17.32 ×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.379 g/cm3; (19)Flash Point: 118.3 °C; (20)Enthalpy of Vaporization: 53.9 kJ/mol; (21)Boiling Point: 272 °C at 760 mmHg; (22)Vapour Pressure: 0.00306 mmHg at 25°C.
Uses of (E)-3-(3,5-difluorophenyl)prop-2-enoate: it can be used to get 3-(3,5-difluorophenyl)propionic acid. This reaction will need reagents NiCl2*6H2O and sodium borohydride and solvent methanol. The reaction time is 100 minutes with temperature of 20 °C and the yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when you are using it. 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: Fc1cc(\C=C\C(=O)O)cc(F)c1
(2)InChI: InChI=1/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+
(3)InChIKey: MBAWRXICVNIUGY-OWOJBTEDBF