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| CAS No.: | 22494-42-4 |
|---|---|
| Name: | Diflunisal |
| Molecular Structure: | |
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| Formula: | C13H8F2O3 |
| Molecular Weight: | 250.202 |
| Synonyms: | 3-Biphenylcarboxylicacid, 2',4'-difluoro-4-hydroxy- (8CI);2',4'-Difluoro-4-hydroxybiphenyl-3-carboxylicacid;5-(2,4-Difluorophenyl)salicylic acid;Adomal;Difludol;Diflunisal;Diflusinal;Dolisal;Doloban;Dolobid;Dolobis;Flovacil;Fluniget;Fluodonil;Flustar;MK 647; |
| EINECS: | 245-034-9 |
| Density: | 1.437 g/cm3 |
| Melting Point: | 207-209 °C |
| Boiling Point: | 386.9 °C at 760 mmHg |
| Flash Point: | 187.8 °C |
| Solubility: | 6.186mg/L(24.99 oC) |
| Appearance: | White solid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36/37/38-63 |
| Safety: | 22-26-36 |
| PSA: | 57.53000 |
| LogP: | 3.03560 |
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Specification
The 5-(2,4-Difluorophenyl)salicylic acid , with the CAS register number 22494-42-4, has other names as diflusinal ; labotest-bb lt00771921 ; 2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylic acid ; 2',4'-difluoro-4-hydroxy-biphenyl-3-carboxylic acid ; 5-[2,4-difluorophenyl]salicylic acid ; [1,1'-biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy- ; 1’-biphenyl)-3-carboxylicacid,2’,4’-difluoro-4-hydroxy-(;1’-biphenyl]-3-carboxylicacid,2’,4’-difluoro-4-hydroxy-[ .
The physical properties of this chemcial are as followings: (1)ACD/LogP: 4.44 ; (2)ACD/LogD (pH 5.5): 1.42 ; (3)ACD/LogD (pH 7.4): 1.29 ; (4)ACD/BCF (pH 5.5): 1.33 ; (5)ACD/BCF (pH 7.4): 1 ; (6)ACD/KOC (pH 5.5): 5.89 ; (7)ACD/KOC (pH 7.4): 4.41 ; (8)#H bond acceptors: 3 ; (9)#H bond donors: 2 ; (10)#Freely Rotating Bonds: 3 ; (11)Polar Surface Area: 35.53 ; (12)Index of Refraction: 1.601 ; (13)Molar Refractivity: 59.64 cm3 ; (14)Molar Volume: 174 cm3 ; (15)Polarizability: 23.64 ×10-24 cm3 ; (16)Surface Tension: 54 dyne/cm ; (17)Density: 1.437 g/cm3 ; (18)Flash Point: 187.8 °C ; (19)Enthalpy of Vaporization: 67.08 kJ/mol ; (20)Boiling Point: 386.9 °C at 760 mmHg ; (21)Vapour Pressure: 1.11E-06 mmHg at 25°C .
This is a kind of crystalline and insoluble in water. As for its usage, it is widely applied in many ways, such as the analgesic-antipyretic which is used in the low and moderate pain, and it is also used as the Drags for Digestive Diseases. When used in curing the arthrophlogosis, it could be very useful in curing rheumatoid arthritis, chronic infectious arthritis, straining on back, shoulders,knee and neck or in the sprain and the pain aroused after the Lumpectomy.
Being a kind of harmful chemical, it may cause damage to health, and if swallowed, it will be very dangerous. Then it may have possible risk of harm to the unborn childBesides. Besides, it is also irritant to eyes, respiratory system and skin, for it may cause inflammation to the skin or other mucous membranes. So while dealing with this chemical, you should be very cautious. Wear suitable protective clothing. Do not breathe dust and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you need more safety information, you could refer to WGK Germany 3.
As for its raw material, there are various, including CARBON DIOXIDE, 2-Phenylphenol, 2,4-Difluoroaniline, and Hydroxydiphenylamine.
Additionally, you could convert the following data information into the molecular structure:
SMILES:O=C(O)c1cc(ccc1O)c2ccc(F)cc2F
InChI:InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
InChIKey:HUPFGZXOMWLGNK-UHFFFAOYAE
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| human | TDLo | oral | 71mg/kg/5D-I (71mg/kg) | BEHAVIORAL: TOLERANCE LIVER: "JAUNDICE, CHOLESTATIC" | British Medical Journal. Vol. 2, Pg. 736, 1978. |
| man | TDLo | oral | 429mg/kg/17W- (429mg/kg) | BLOOD: AGRANULOCYTOSIS | Australian and New Zealand Journal of Medicine. Vol. 16, Pg. 811, 1986. |
| mouse | LD50 | intraperitoneal | 124mg/kg (124mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984. | |
| mouse | LD50 | oral | 439mg/kg (439mg/kg) | BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: ATAXIA | British Journal of Clinical Pharmacology. Vol. 4, Pg. 19S, 1977. |
| mouse | LD50 | subcutaneous | 212mg/kg (212mg/kg) | Drugs in Japan Vol. -, Pg. 555, 1995. | |
| rabbit | LD50 | oral | 603mg/kg (603mg/kg) | BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: ATAXIA | British Journal of Clinical Pharmacology. Vol. 4, Pg. 19S, 1977. |
| rat | LD50 | intraperitoneal | 159mg/kg (159mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984. | |
| rat | LD50 | oral | 392mg/kg (392mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984. | |
| rat | LD50 | subcutaneous | 185mg/kg (185mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 688, 1984 |