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Cas Database |
| Name |
5-Chloroisatoic anhydride |
EINECS | 225-255-7 |
| CAS No. | 4743-17-3 | Density | 1.54 g/cm3 |
| PSA | 63.07000 | LogP | 1.13470 |
| Solubility | N/A | Melting Point |
300 °C (dec.)(lit.) |
| Formula | C8H4ClNO3 | Boiling Point | N/A |
| Molecular Weight | 197.578 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Isatoicanhydride, 5-chloro- (6CI);5-Chloroisatoic anhydride;6-Chloro-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione;6-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione;6-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione;6-Chloro-2H-3,1-dihydrobenzoxazine-2,4-dione;NSC 139890;NSC 75847; |
Article Data | 45 |
5-Chloroisatoic anhydride Synthetic route
| Conditions | Yield |
|---|---|
| With oxygen; copper diacetate; palladium diacetate; potassium iodide In acetonitrile at 60℃; under 760.051 Torr; for 4h; | 99% |
- 32315-10-9
bis(trichloromethyl) carbonate
- 635-21-2
5-chloroanthranilic acid
- 4743-17-3
5-Chloroisatoic anhydride
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane for 4h; Reflux; | 98% |
| In 1,2-dichloro-ethane for 3.25h; Reflux; | 98% |
| In 1,2-dichloro-ethane at 80℃; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-chloro-6-aminobenzoic acid With chloroformic acid ethyl ester In 1,4-dioxane for 1h; Heating / reflux; Stage #2: acetyl chloride In 1,4-dioxane at 50℃; for 10h; | 97% |
- 635-21-2
5-chloroanthranilic acid
- 503-38-8
trichloromethyl chloroformate
- 4743-17-3
5-Chloroisatoic anhydride
| Conditions | Yield |
|---|---|
| In 1,4-dioxane at 20℃; for 4h; Heating / reflux; | 92% |
| Conditions | Yield |
|---|---|
| With chlorine In acetic acid at 80℃; for 1h; | 85% |
- 51108-30-6
4-chloro-1H-isoindole-1,3(2H)-dione
- 117-21-5
3-chlorophthalic anhydride
- 126-71-6
triisobutyl phosphate
- 5329-14-6
aminosulfonic acid
A
- 4743-17-3
5-Chloroisatoic anhydride
B
- 63497-60-9
8-chloro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione
| Conditions | Yield |
|---|---|
| In water; formamide |
- 541-41-3
chloroformic acid ethyl ester
- 635-21-2
5-chloroanthranilic acid
- 4743-17-3
5-Chloroisatoic anhydride
| Conditions | Yield |
|---|---|
| With triethylamine at 20 - 100℃; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine; dmap / acetonitrile / 2 h / 20 °C 2: 2-chloro-1-methyl-pyridinium iodide / acetonitrile / 0.17 h / 20 °C View Scheme |
- 4743-17-3
5-Chloroisatoic anhydride
| Conditions | Yield |
|---|---|
| Stage #1: 2-(tert-butoxycarbonylamino)-5-chlorobenzoic acid With 2-chloro-1-methyl-pyridinium iodide In acetonitrile at 20℃; for 0.166667h; Stage #2: With hydrogenchloride In water; acetonitrile |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: acetic anhydride; nitric acid / 20 °C 2: hydrogen; palladium on activated charcoal / 20 °C 3: dichloromethane / 80 °C View Scheme |
5-Chloroisatoic anhydride Specification
The 5-Chloroisatoic anhydride, with CAS registry number 4743-17-3, belongs to the following product category: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It has the systematic name of 6-chloro-2H-3,1-benzoxazine-2,4(1H)-dione. What's more, its EINECS is 225-255-7.
Physical properties of 5-Chloroisatoic anhydride: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.578; (5)ACD/BCF (pH 5.5): 9.348; (6)ACD/BCF (pH 7.4): 9.308; (7)ACD/KOC (pH 5.5): 172.369; (8)ACD/KOC (pH 7.4): 171.636; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 43.925 cm3; (15)Molar Volume: 128.285 cm3; (16)Polarizability: 17.413×10-24cm3; (17)Surface Tension: 54.477 dyne/cm.
Preparation: this chemical can be prepared by 5-chloro-indole-2,3-dione. This reaction will need reagent chromium trioxide, glacial acetic acid.
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When you are using this chemical, please be cautious about it as the following:
The 5-Chloroisatoic anhydride irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Cl)c(=O)oc(=O)[nH]2
(2)InChI: InChI=1/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
(3)InChIKey: MYQFJMYJVJRSGP-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
(5)Std. InChIKey: MYQFJMYJVJRSGP-UHFFFAOYSA-N
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