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| CAS No.: | 85068-27-5 |
|---|---|
| Name: | 2,5-Difluorophenylacetic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H6F2O2 |
| Molecular Weight: | 172.131 |
| Synonyms: | (2,5-Difluorophenyl)aceticacid; |
| EINECS: | 285-288-8 |
| Density: | 1.373 g/cm3 |
| Melting Point: | 126-128 °C(lit.) |
| Boiling Point: | 251.6 °C at 760 mmHg |
| Flash Point: | 106 °C |
| Appearance: | white crystals or crystalline flakes |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 37.30000 |
| LogP: | 1.59190 |
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Specification
The Benzeneaceticacid, 2,5-difluoro-, with the CAS registry number 85068-27-5, is also known as (2,5-Difluorophenyl)aceticacid. It belongs to the product categories of Phenylacetic acid series; Aromatic Phenylacetic Acids and Derivatives; Carboxylic Acids; Phenyls & Phenyl-Het; Miscellaneous; Carboxylic Acids; C8; Carbonyl Compounds. Its EINECS number is 285-288-8. This chemical's molecular formula is C8H6F2O2 and formula weight is 172.13. What's more, its IUPAC name is 2-(2,5-difluorophenyl)acetic acid.
Physical properties of Benzeneaceticacid, 2,5-difluoro- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): -1.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.96; (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: 108.1 °C; (19)Enthalpy of Vaporization: 52.04 kJ/mol; (20)Boiling Point: 255.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00859 mmHg at 25°C.
Preparation: this chemical can be prepared by ethyl cyano(2,5-difluorophenyl)acetate. This reaction will need reagent aq. NaOH. The reaction time is 18 hours. The reaction temperature is 95-100°C. The yield is about 93%.
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Uses of Benzeneaceticacid, 2,5-difluoro-: it can be used to produce ethyl 2,5-difluorophenylacetate by heating. It will need reagent H2SO4. The yield is about 96%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. You need wear suitable gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides, you must wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1F)CC(=O)O)F
(2)InChI: InChI=1S/C8H6F2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
(3)InChIKey: FKCRTRYQHZHXES-UHFFFAOYSA-N