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| CAS No.: | 81-82-3 |
|---|---|
| Name: | COUMACHLOR |
| Molecular Structure: | |
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|
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| Formula: | C19H15ClO4 |
| Molecular Weight: | 342.779 |
| Synonyms: | Coumachlor(6CI);Coumarin, 3-(a-acetonyl-p-chlorobenzyl)-4-hydroxy- (7CI,8CI);(?à)-3-(a-Acetonyl-4-chlorobenzyl)-4-hydroxy coumarin;(?à)-Coumachlor;(?à)-p-Chlorowarfarin;3-(a-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin;3-(a-p-Chlorophenyl-b-acetylethyl)-4-hydroxycoumarin;3-[1-(p-Chlorophenyl)-2-acetylethyl]-4-hydroxycoumarin;Cumachlor;DL-3-(a-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin;Experimental Rodenticide 332;Geigy Rodenticide Exp. 332;Racemic coumachlor;Tomorin;p-Chlorowarfarin; |
| EINECS: | 201-378-1 |
| Density: | 1.384 g/cm3 |
| Melting Point: | 168-170 °C |
| Boiling Point: | 543.108 °C at 760 mmHg |
| Flash Point: | 282.262 °C |
| Solubility: | water: 0.5 mg/L at 20 °C |
| Appearance: | light yellow powder |
| Hazard Symbols: |
|
| Risk Codes: | 48/22-52/53 |
| Safety: | 37-61 |
| Transport Information: | UN 2811 |
| PSA: | 67.51000 |
| LogP: | 4.26300 |
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- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
- 30626-03-0
(3E)-4-(4-chlorophenyl)-3-buten-2-one
- 81-82-3
coumachlor
| Conditions | Yield |
|---|---|
| With polystyrene-divinylbenzene support prepared with 1-chlorodecane as porogen with immobilized 1,5,7-triazabicyclo[4.4.0]dec-5-ene at 100℃; for 96h; Reagent/catalyst; Time; Michael Addition; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With N-benzyl-N,N,N-triethylammonium chloride In water for 14h; Heating; | 75% |
| Michael Addition; |
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
- 116-11-0
2-Methoxypropene
- 104-88-1
4-chlorobenzaldehyde
- 81-82-3
coumachlor
| Conditions | Yield |
|---|---|
| Stage #1: 4-hydroxy[1]benzopyran-2-one; 2-Methoxypropene; 4-chlorobenzaldehyde With ethylenediamine diacetic acid In 1,4-dioxane at 90℃; tandem Knoevenagel-hetero-Diels-Alder reaction; Stage #2: With hydrogenchloride; silica gel In water; trifluoroacetic acid at 20℃; |
- 81-82-3
coumachlor
- 14602-86-9
(1R,2S,5R)-menthyl chloroformate
| Conditions | Yield |
|---|---|
| With TEA In 1,2-dichloro-ethane for 0.5h; Ambient temperature; | 100% |
- 81-82-3
coumachlor
- 99-61-6
3-nitro-benzaldehyde
- 1253372-74-5
4-hydroxy-3-[1-(4-chloro-phenyl)-5-(3-nitro-phenyl)-3-oxo-pent-4-enyl]-chromen-2-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20℃; | 95% |
- 81-82-3
coumachlor
- 141293-11-0, 141293-12-1
3-fluoro-3-<1-(4-chlorophenyl)-3-oxobutyl>-2H-benzopyran-2,4-dione
| Conditions | Yield |
|---|---|
| With N-fluorobis<(trifluoromethyl)sulfonyl>imide In chloroform; water at 35℃; for 0.25h; | 90% |
- 81-82-3
coumachlor
- 104-88-1
4-chlorobenzaldehyde
- 1253372-72-3
4-hydroxy-3-[1,5-bis(4-chloro-phenyl)-3-oxo-pent-4-enyl]-chromen-2-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20℃; | 90% |
- 81-82-3
coumachlor
- 123-11-5
4-methoxy-benzaldehyde
- 1253372-73-4
4-hydroxy-3-[1-(4-chloro-phenyl)-5-(4-methoxy-phenyl)-3-oxo-pent-4-enyl]-chromen-2-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20℃; | 90% |
- 81-82-3
coumachlor
- 100-52-7
benzaldehyde
- 1253372-71-2
4-hydroxy-3-[1-(4-chloro-phenyl)-3-oxo-5-phenyl-pent-4-enyl]-chromen-2-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20℃; | 88% |
- 98-01-1
furfural
- 81-82-3
coumachlor
- 1253372-75-6
4-hydroxy-3-[1-(4-chloro-phenyl)-5-furan-2-yl-3-oxo-pent-4-enyl]-chromen-2-one
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20℃; | 85% |
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Chemistry
IUPAC Name: 3-[1-(4-Chlorophenyl)-3-oxobutyl]-2-hydroxychromen-4-one
Following is the structure of 2H-1-Benzopyran-2-one,3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- (CAS NO.81-82-3):
Empirical Formula: C19H15ClO4
Molecular Weight: 342.773 g/mol
EINECS: 201-378-1
Index of Refraction: 1.641
Molar Refractivity: 89.342 cm3
Molar Volume: 247.709 cm3
Density: 1.384 g/cm3
Flash Point: 282.262 °C
Melting point: 168-170 °C
Surface Tension: 60.061 dyne/cm
Enthalpy of Vaporization: 86.445 kJ/mol
Boiling Point: 543.108 °C at 760 mmHg
Product Categories of 2H-1-Benzopyran-2-one,3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- (CAS NO.81-82-3): Pharmaceutical Intermediates
Water Solubility of 2H-1-Benzopyran-2-one,3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- (CAS NO.81-82-3): 0.5 mg/L at 20 °C
Appearance of 2H-1-Benzopyran-2-one,3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- (CAS NO.81-82-3): light yellow powder
Canonical SMILES: CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(OC3=CC=CC=C3C2=O)O
InChI: InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,23H,10H2,1H3
InChIKey: HENZOLWOIZODCT-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 221mg/kg (221mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 30, Pg. 531, 1995. | |
| mouse | LD50 | oral | 392mg/kg (392mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 30, Pg. 531, 1995. | |
| rat | LD50 | oral | 187mg/kg (187mg/kg) | Pesticide Manual. Vol. 9, Pg. 186, 1991. | |
| rat | LD50 | skin | 33mg/kg (33mg/kg) | Pesticide Manual. Vol. 9, Pg. 186, 1991. |
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 48/22-52/53
R48/22:Harmful: danger of serious damage to health by prolonged exposure if swallowed.
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 37-61
S37:Wear suitable gloves.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 2811 6.1/PG 1
WGK Germany: 2
RTECS: GN4830000
HazardClass: 6.1(a)
PackingGroup: II
Specification
2H-1-Benzopyran-2-one,3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- , its cas register number is 81-82-3. It also can be called Coumachlor ; 3-(1-(4-Chlorophenyl)-3-oxobutyl)-4-hydroxycoumarine ; and 3-(alpha-Acetonyl-p-chlorobenzyl)-4-hydroxycoumarin . Its classification code are Agricultural Chemical; Drug / Therapeutic Agent and Rodenticide.