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| CAS No.: | 54903-10-5 |
|---|---|
| Name: | 6-CHLOROACETYL-2-BENZOXAZOLINONE 97 |
| Molecular Structure: | |
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| Formula: | C9H6ClNO3 |
| Molecular Weight: | 211.605 |
| Synonyms: | 2(3H)-Benzoxazolone,6-(chloroacetyl)- (9CI);6-(Chloroacetyl)-2,3-dihydrobenzoxazol-2-one;6-(Chloroacetyl)-2-benzoxazolinone; |
| Density: | 1.459 g/cm3 |
| Melting Point: | 270-274 °C(lit.) |
| Appearance: | solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 63.07000 |
| LogP: | 1.54260 |
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- Total:8 Page 1 of 1 1
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Specification
This chemical is called 2(3H)-Benzoxazolone,6-(2-chloroacetyl)-, and its IUPAC name is 6-(2-chloroacetyl)-3H-1,3-benzoxazol-2-one. With the molecular formula of C9H6ClNO3, its product categories are Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Oxazoles Heterocyclic Building Blocks. The CAS registry number of this chemical is 54903-10-5. Additionally, this chemical should be sealed in the cool and dry place.
Other characteristics of the 2(3H)-Benzoxazolone,6-(2-chloroacetyl)- can be summarised as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 3.63; (6)ACD/BCF (pH 7.4): 3.42; (7)ACD/KOC (pH 5.5): 87.48; (8)ACD/KOC (pH 7.4): 82.56; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 49.16 cm3; (15)Molar Volume: 145 cm3; (16)Polarizability: 19.49×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.459 g/cm3.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: ClCC(=O)c2ccc1c(OC(=O)N1)c2
2.InChI: InChI=1/C9H6ClNO3/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6/h1-3H,4H2,(H,11,13)
3.InChIKey: KOOWFDRPKXUCRF-UHFFFAOYAO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1700mg/kg (1700mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 491, 1974. |