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22494-42-4

Basic Information
CAS No.: 22494-42-4
Name: [1,1'-Biphenyl]-3-carboxylicacid, 2',4'-difluoro-4-hydroxy-
Molecular Structure:
Molecular Structure of 22494-42-4 ([1,1'-Biphenyl]-3-carboxylicacid, 2',4'-difluoro-4-hydroxy-)
Formula: C13H8F2O3
Molecular Weight: 250.21
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: HarmfulXn, IrritantXi
Risk Codes: 22-36/37/38-63
Safety: 22-26-36
Transport Information:
PSA: 57.53000
LogP: 3.03560
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  • [1,1'-Biphenyl]-3-carboxylicacid, 2',4'-difluoro-4-hydroxy-

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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