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| CAS No.: | 14745-61-0 |
|---|---|
| Name: | 7-[bis(4-chlorobutoxy)phosphoryloxy]-3-chloro-4-methyl-chromen-2-one |
| Molecular Structure: | |
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| Formula: | C18H22 Cl3 O6 P |
| Molecular Weight: | 471.72 |
| Synonyms: | Coumarin,3-chloro-7-hydroxy-4-methyl-, bis(4-chlorobutyl) phosphate (8CI); 1-Butanol,4-chloro-, hydrogen phosphate, ester with 3-chloro-7-hydroxy-4-methylcoumarin |
| Density: | 1.38g/cm3 |
| Boiling Point: | 562.4°Cat760mmHg |
| Flash Point: | 513.4°C |
| Safety: | A poison by ingestion. When heated to decomposition it emits toxic vapors of POx and Cl−. |
| PSA: | 84.78000 |
| LogP: | 6.31290 |
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Chemistry
Molecule structure of 3-Chloro-7-hydroxy-4-methylcoumarin bis(4-chlorobutyl)phosphate (CAS NO.14745-61-0) :
IUPAC Name: bis(4-chlorobutyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate
Molecular Weight: 471.696441 g/mol
Molecular Formula: C18H22Cl3O6P
Density: 1.38 g/cm3
Boiling Point: 562.4 °C at 760 mmHg
Flash Point: 513.4 °C
Index of Refraction: 1.546
Molar Refractivity: 108.04 cm3
Molar Volume: 341 cm3
Polarizability: 42.83*10-24 cm3
Surface Tension: 49.8 dyne/cm
Enthalpy of Vaporization: 84.54 kJ/mol
Vapour Pressure: 1.13E-12 mmHg at 25 °C
XLogP3-AA: 4.7
H-Bond Acceptor: 6
Rotatable Bond Count: 12
Exact Mass: 470.021958
MonoIsotopic Mass: 470.021958
Topological Polar Surface Area: 71.1
Heavy Atom Count: 28
Complexity: 584
Canonical SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCCCl)OCCCCCl)Cl
InChI: InChI=1S/C18H22Cl3O6P/c1-13-15-7-6-14(12-16(15)26-18(22)17(13)21)27-28(23,24-10-4-2-8-19)25-11-5-3-9-20/h6-7,12H,2-5,8-11H2,1H3
InChIKey of 3-Chloro-7-hydroxy-4-methylcoumarin bis(4-chlorobutyl)phosphate (CAS NO.14745-61-0) : MPSBJALJTVPVHN-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:>100 mg/kg | BCPCA6 Biochemical Pharmacology. 16 (1967),1183. |
Safety Profile
A poison by ingestion. When heated to decomposition it emits toxic vapors of POx and Cl−.
Specification
3-Chloro-7-hydroxy-4-methylcoumarin bis(4-chlorobutyl)phosphate (CAS NO.14745-61-0) is also called Coumarin, 3-chloro-7-hydroxy-4-methyl-, bis(4-chlorobutyl)phosphate ; Phosphoric acid, bis(4-chlorobutyl) 3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester (9CI) .