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| CAS No.: | 66-76-2 |
|---|---|
| Name: | DICUMAROL |
| Article Data: | 41 |
| Molecular Structure: | |
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|
|
| Formula: | C19H12 O6 |
| Molecular Weight: | 336.301 |
| Synonyms: | Coumarin,3,3'-methylenebis[4-hydroxy- (8CI);3,3'-Methylenebis[4-hydroxy-1,2-benzopyrone]; 3,3'-Methylenebis[4-hydroxycoumarin];Acadyl; Acavyl; Antitrombosin; Baracoumin; Bis(4-hydroxycoumarin-3-yl)methane;Bis-3,3'-(4-hydroxycoumarinyl)methane; Bishydroxycoumarin; Cuma; Cumid;Di-4-hydroxy-3,3'-methylenedicoumarin; Dicoumal; Dicoumarin; Dicoumarol;Dicuman; Dicumarine; Dicumarol; Dicumol; Dufalone; Kumoran; Melitoxin; NC 034;NSC 17860; NSC 221570; NSC 41834; Temparin; Trombosan |
| Density: | 1.573g/cm3 |
| Melting Point: |
290-292 °C(lit.) |
| Boiling Point: | 620.702oC at 760 mmHg |
| Flash Point: | 231.949°C |
| Solubility: | Soluble in aqueous alkaline solutions, organic bases, 0.1 N NaOH (15 mg/ml), Pyridine (50 mg/ml), chloroform (slightly soluble), and benzene (slightly soluble). Insoluble in water, and alcohols. |
| Appearance: | white fine crystalline powder |
| Hazard Symbols: |
 T N
|
| Risk Codes: | R22;R48/25;R51/53; |
| Safety: | Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. An experimental teratogen. Human reproductive effects by ingestion and possibly other routes: fetal death, unspecified developmental abnormalities, stillbirth, and unspecified neonatal effects. An anticoagulant. Excessive doses can cause hemorrhages. When heated to decomposition it emits acrid smoke and fumes. See also WARFARIN. |
| PSA: | 100.88000 |
| LogP: | 2.90140 |
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Chemistry
Bishydroxycoumarin ,its CAS register number is 66-76-2,it's also named as Bis-hydroxycoumarin ; Biscumarol ; Dicumarol ; Dicoumarin ; 3,3'-Methylenebis(4-hydroxycoumarin) ; 2H-1-Benzopyran-2-one, 3,3'-methylenebis[4-hydroxy- ; Acavyl ; Melitoxin ; Dicumarine ,and so on. Bishydroxycoumarin (CAS No.66-76-2) is white fine crystalline powder.
IUPAC Name: 2-Hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4-one
CAS: 66-76-2
Molecular Formula: C19H12O6
Molecular Weight: 336.29
Molecular structure:
EINECS: 200-632-9
Melting point: 290-292 °C(lit.)
Merck: 3090
ACD/LogD (pH 5.5): 1.4
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 5.5): 3.3
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 34.48
ACD/KOC (pH 7.4): 1
H bond acceptors: 6
H bond donors: 2
Freely Rotating Bonds: 4
Index of Refraction: 1.73
Molar Refractivity: 85.38 cm3
Molar Volume: 213.7 cm3
Polarizability: 33.85 10-24cm3
Surface Tension: 80.7 dyne/cm
Density: 1.573 g/cm3
Flash Point: 191.5 °C
Enthalpy of Vaporization: 83.44 kJ/mol
Boiling Point: 519.7 °C at 760 mmHg
Vapour Pressure: 1.25E-11 mmHg at 25°C
Uses
Bishydroxycoumarin (CAS No.66-76-2) is commonly used as pharmaceutical intermediate.
Toxicity Data With Reference
| 1. | orl-rat LD50:250 mg/kg | SMWOAS Schweizerische Medizinische Wochenschrift. 83 (1953),471. | ||
| 2. | ivn-rat LD50:52 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 50 (1942),228. | ||
| 3. | orl-mus LD50:233 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 50 (1942),228. | ||
| 4. | ipr-mus LD50:91 mg/kg | DIPHAH Dissertationes Pharmaceuticae. 17 (1965),163. | ||
| 5. | scu-mus LD50:50 mg/kg | 85GDA2 CRC Handbook of Antibiotic Compounds, Volumes 1-9. 8 (1)(1982),360. | ||
| 6. | ivn-mus LD50:42 mg/kg | AEPPAE Naunyn-Schmiedebergs Archiv fuer Experimentelle Pathologie und Pharmakologie. 222 (1954),107. |
RTECS: GN7875000
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. An experimental teratogen. Human reproductive effects by ingestion and possibly other routes: fetal death, unspecified developmental abnormalities, stillbirth, and unspecified neonatal effects. An anticoagulant. Excessive doses can cause hemorrhages. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: T,N .gif){kind=small}
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Risk Statements: 22-48/25-51/53 (R22:Harmful if swallowed. R48:Danger of serious damage to health by prolonged exposure. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.)
Safety Statements: 37-45-61 (S37:Wear suitable gloves. S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61:Avoid release to the environment. Refer to special instructions / safety data sheets.)
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
HazardClass: 6.1(b)
PackingGroup: III
Specification
Removal in wastewater treatment of Bishydroxycoumarin (CAS No.66-76-2) can be stated as follows:
Total removal:2.82 percent
Total biodegradation:0.10 percent
Total sludge adsorption:2.72 percent
Total to Air:0.00 percent
(using 10000 hr Bio P,A,S)