Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2(3H)-Benzothiazolone,6-acetyl-(9CI) |
EINECS | 681-107-5 |
CAS No. | 133044-44-7 | Density | 1.36 g/cm3 |
PSA | 78.17000 | LogP | 1.79220 |
Solubility | N/A | Melting Point |
190-194°C |
Formula | C9H7NO2S | Boiling Point | N/A |
Molecular Weight | 193.226 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | 26 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2(3H)-Benzothiazolone,6-acetyl-(9CI);6-acetyl-1,3-benzothiazole-2(3)-one;6-acetylbenzo[d]thiazol-2(3H)-one |
Article Data | 9 |
This chemical is called 2(3H)-Benzothiazolone,6-acetyl-(9CI), and its systematic name is 6-acetyl-1,3-benzothiazol-2(3H)-one. With the molecular formula of C9H7NO2S, its product category is Benzothiazole. The CAS registry number of this chemical is 133044-44-7. In addition, this chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the 2(3H)-Benzothiazolone,6-acetyl-(9CI) can be summarised as followings: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.86; (6)ACD/BCF (pH 7.4): 4.84; (7)ACD/KOC (pH 5.5): 107.99; (8)ACD/KOC (pH 7.4): 107.53; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.68 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 50.87 cm3; (15)Molar Volume: 142 cm3; (16)Polarizability: 20.16×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.36 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c2ccc1c(SC(=O)N1)c2)C
2.InChI: InChI=1/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
3.InChIKey: UFRAIEFXNRTICG-UHFFFAOYAC