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Cas Database |
| Name |
6-Chloro-1,3-benzoxazol-2(3H)-one |
EINECS | N/A |
| CAS No. | 19932-84-4 | Density | 1.487 g/cm3 |
| PSA | 46.00000 | LogP | 1.77450 |
| Solubility | N/A | Melting Point |
192 °C |
| Formula | C7H4ClNO2 | Boiling Point | N/A |
| Molecular Weight | 169.567 | Flash Point | N/A |
| Transport Information | N/A | Appearance | light beige crystalline powder |
| Safety | 26-36-26/36/37/39-22 | Risk Codes | 36/37/38-22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
|
| Synonyms |
2-Benzoxazolinone,6-chloro- (6CI,8CI);6-Chloro-2(3H)-benzoxazolone;6-Chloro-2,3-dihydrobenzoxazol-2-one;6-Chloro-2-benzoxazolinone;6-Chloro-2-benzoxazolone;6-Chloro-3H-benzoxazol-2-one;6-Chlorobenzo[d]oxazol-2(3H)-one;6-Chlorobenzoxazolinone;6-Chlorobenzoxazolone;6-Chlorobenzoxazolone-2;HOE 54014;NSC 26191;NSC664284; |
Article Data | 2 |
6-Chloro-1,3-benzoxazol-2(3H)-one Specification
The CAS register number of 2(3H)-Benzoxazolone,6-chloro- is 19932-84-4. It also can be called as 6-Chlorobenzoxazolone and the IUPAC name about this chemical is 6-chloro-3H-1,3-benzoxazol-2-one. The molecular formula about this chemical is C7H4ClNO2 and the molecular weight is 169.57. It belongs to the following product categories which include Oxazole & Isoxazole; AmidesAnalytical Standards; EstersMore...Close...; Alpha Sort; Analytical Standards; AromaticsVolatiles/ Semivolatiles; C; CAlphabetic; CHChemical Class; Chemical Class; ChloroAnalytical Standards; Halogenated and so on.
Physical properties about 2(3H)-Benzoxazolone,6-chloro- are: (1)ACD/LogP: 1.89; (2)ACD/LogD (pH 5.5): 1.89; (3)ACD/LogD (pH 7.4): 1.84; (4)ACD/BCF (pH 5.5): 16.01; (5)ACD/BCF (pH 7.4): 14.41; (6)ACD/KOC (pH 5.5): 253.22; (7)ACD/KOC (pH 7.4): 227.93; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 29.54Å2; (11)Index of Refraction: 1.603; (12)Molar Refractivity: 39.18 cm3; (13)Molar Volume: 114 cm3; (14)Polarizability: 15.53x10-24cm3; (15)Surface Tension: 50 dyne/cm.
Preparation: this chemical can be prepared by 3H-benzooxazol-2-one. This reaction will need reagent chlorine.
Uses of 2(3H)-Benzoxazolone,6-chloro-: it can be used to produce 6-chloro-3-(1-methyl-2-oxo-propyl)-3H-benzooxazol-2-one. This reaction will need reagent sodium ethoxide and solvent ethanol with reaction time of 3 hours. The yield is about 73%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, please do not breathe dust. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: Clc2ccc1c(OC(=O)N1)c2
(2)InChI: InChI=1/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(3)InChIKey: MATCZHXABVLZIE-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(5)Std. InChIKey: MATCZHXABVLZIE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC50 | inhalation | 11440mg/m3 (11440mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(8), Pg. 36, 1987. |
| mouse | LD50 | intraperitoneal | 435mg/kg (435mg/kg) | Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 340, 1964. | |
| mouse | LD50 | oral | 850mg/kg (850mg/kg) | Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 340, 1964. | |
| rat | LD50 | oral | 1200mg/kg (1200mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(8), Pg. 36, 1987. |
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