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Cas Database |
| Name |
Boscalid |
EINECS | 203-625-9 |
| CAS No. | 188425-85-6 | Density | 1.369 g/cm3 |
| PSA | 41.99000 | LogP | 5.38070 |
| Solubility | Practically insoluble in water | Melting Point |
142.8 to 143.8oC |
| Formula | C18H12Cl2N2O | Boiling Point | 447.728 °C at 760 mmHg |
| Molecular Weight | 343.212 | Flash Point | 224.578 °C |
| Transport Information | UN1294 3/PG 2 | Appearance | white powder |
| Safety | 36/37-62 | Risk Codes | 11-38-48/20-63-65-67 |
| Molecular Structure |
|
Hazard Symbols |
 F,  Xn
|
| Synonyms |
2-Chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide;BAS 510F;Cantus;Endura;F 510;Filan;Nicobifen; |
Article Data | 43 |
Boscalid Synthetic route
- 49609-84-9
2-Chloronicotinoyl chloride
- 1407494-08-9
N,N-dimethyl-N'-(2-(4-chlorophenyl)phenyl)urea
- 188425-85-6
boscalid
| Conditions | Yield |
|---|---|
| Stage #1: N,N-dimethyl-N'-(2-(4-chlorophenyl)phenyl)urea In 1,4-dioxane; water for 20h; Alkaline conditions; Reflux; Stage #2: 2-Chloronicotinoyl chloride With triethylamine In tetrahydrofuran at 20℃; for 2h; Sealed tube; | 98% |
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In water at 20 - 45℃; for 16h; Reagent/catalyst; | 97% |
| In isopropyl alcohol at 40 - 65℃; for 4h; Solvent; Temperature; | 95% |
| With potassium carbonate In dichloromethane at 20℃; for 1h; Reagent/catalyst; | 95.04% |
| Conditions | Yield |
|---|---|
| Stage #1: 4'-chloro-2-acetamidobiphenyl hydrochloride With sodium carbonate; triethylamine In dichloromethane at 35℃; for 0.5h; Stage #2: 2-Chloronicotinoyl chloride In dichloromethane for 8h; Solvent; | 96.3% |
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 3h; | 92.1% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In water; toluene at 90℃; for 2h; Suzuki-Miyaura Coupling; chemoselective reaction; | 92% |
| Conditions | Yield |
|---|---|
| With phosphorus trichloride In acetonitrile at 150℃; for 0.166667h; Microwave irradiation; | 87% |
| With fluorosulfonyl fluoride; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 5h; | 87% |
| With dmap; dicyclohexyl-carbodiimide In dichloromethane for 16h; | 65% |
- 1679-18-1
4-Chlorophenylboronic acid
- 57841-55-1
2-chloro-N-(2-chlorophenyl)pyridine-3-formamide
- 188425-85-6
boscalid
| Conditions | Yield |
|---|---|
| With 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl; palladium diacetate; potassium carbonate In N,N-dimethyl acetamide; water at 130℃; Temperature; Suzuki Coupling; | 83.79% |
- 1101170-92-6
tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate
A
- 188425-85-6
boscalid
B
- 1101170-93-7
N-(5-amino-4'-chlorobiphen-2-yl)-2-chloronicotinamide
| Conditions | Yield |
|---|---|
| Stage #1: tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate With hydrogenchloride In methanol; water; isopropyl alcohol at 50℃; for 1.5h; Stage #2: With sodium nitrite In methanol; water; isopropyl alcohol at 0 - 20℃; for 1h; Stage #3: With isopropyl alcohol In methanol; water at 70℃; for 0.25h; | A 82% B 6% |
- 1101170-92-6
tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate
- 188425-85-6
boscalid
| Conditions | Yield |
|---|---|
| Stage #1: tert-butyl {4'-chloro-6-[(2-chloropyridine-3-carbonyl)amino]biphen-3-yl}carbamate With hydrogenchloride In methanol; water; isopropyl alcohol at 50℃; for 1.5h; Stage #2: With sodium nitrite In methanol; water; isopropyl alcohol at 0 - 70℃; for 1.25h; | 82% |
- 188425-85-6
boscalid
| Conditions | Yield |
|---|---|
| In toluene at 80℃; for 5h; | 79% |
- 2942-59-8
2-chloronicotinic acid
- 188425-85-6
boscalid
| Conditions | Yield |
|---|---|
| With iron(III)-acetylacetonate; oxygen In iso-butanol for 24h; Microwave irradiation; | 74% |
Boscalid Specification
The CAS register number of Boscalid is 188425-85-6. It also can be called as 23-Pyridinecarboxamide, 2-chloro-N-(4'-chloro(1,1'-biphenyl)-2-yl)- and the systematic name about this chemical is 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide.
Physical properties about Boscalid are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.298; (4)ACD/LogD (pH 7.4): 4.298; (5)ACD/BCF (pH 5.5): 1088.03; (6)ACD/BCF (pH 7.4): 1087.29; (7)ACD/KOC (pH 5.5): 5190.7; (8)ACD/KOC (pH 7.4): 5187.17; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.99Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 93.302 cm3; (15)Molar Volume: 250.714 cm3; (16)Surface Tension: 56.096 dyne/cm; (17)Density: 1.369 g/cm3; (18)Flash Point: 224.578 °C; (19)Enthalpy of Vaporization: 70.612 kJ/mol; (20)Boiling Point: 447.728 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is a highly flammable and irritating to skin. Danger of serious damage to health by prolonged exposure and harmful by inhalation. It is possible risk of harm to the unborn child. Harmful: may cause lung damage if swallowed. Vapours may cause drowsiness and dizziness. People must wear suitable protective clothing and gloves. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1.SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
2.InChI: InChI=1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
3.InChIKey: WYEMLYFITZORAB-UHFFFAOYAF
4.Std. InChI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
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