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CAS No.: | 85068-28-6 |
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Name: | 2,6-Difluorophenylacetic acid |
Molecular Structure: | |
Formula: | C8H6F2O2 |
Molecular Weight: | 172.131 |
Synonyms: | 2,6-Difluorobenzeneaceticacid;2-(2,6-Difluorophenyl)acetic acid; |
EINECS: | 285-289-3 |
Density: | 1.373 g/cm3 |
Melting Point: | 100-102 °C |
Boiling Point: | 251.6 °C at 760 mmHg |
Flash Point: | 106 °C |
Appearance: | white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 37.30000 |
LogP: | 1.59190 |
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The Benzeneacetic acid,2,6-difluoro-, with the CAS registry number 85068-28-6, is also known as 2,6-Difluorobenzeneaceticacid. It belongs to the product categories of Phenylacetic acid series; Aromatic Phenylacetic Acids and Derivatives; Phenylacetic acid; Miscellaneous; C8; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 285-289-3. The formula is C8H6F2O2 and the molecular weight is 172.13. What's more, its IUPAC name is 2-(2,6-difluorophenyl)acetic acid. The chemical is a white crystalline powder.
Physical properties of Benzeneacetic acid,2,6-difluoro- are: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.18; (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: 1.508; (14)Molar Refractivity: 37.35 cm3; (15)Molar Volume: 125.2 cm3; (16)Surface Tension: 42.4 dyne/cm; (17)Density: 1.373 g/cm3; (18)Flash Point: 106 °C; (19)Enthalpy of Vaporization: 51.66 kJ/mol; (20)Boiling Point: 251.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0106 mmHg at 25°C.
Uses of Benzeneacetic acid,2,6-difluoro-: it can be used to produce 2-(2,6-difluoro-phenyl)-propionic acid. The reaction needs reagent LDA, HMPA and solvents heptane, tetrahydrofuran and ethylbenzene. It needs two steps and the reaction time are 30 minutes and 5 minutes. The reaction occurs at 20°C. The yield is about 65%.
When you are using this chemical, please be cautious about it. 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. During using it, you should wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1)F)CC(=O)O)F
(2)InChI: InChI=1S/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
(3)InChIKey: FUGDCKXBUZFEON-UHFFFAOYSA-N