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| CAS No.: | 858671-74-6 |
|---|---|
| Name: | Ethyl 6-bromobenzo[d]isothiazole-3-carboxylate |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H8BrNO2S |
| Molecular Weight: | 286.14 |
| Synonyms: | Ethyl 6-bromobenzo[d]isothiazole-3-carboxylate; |
| Density: | 1.618 g/cm3 |
| Boiling Point: | 323.3 °C at 760 mmHg |
| Flash Point: | 149.3 °C |
| PSA: | 67.43000 |
| LogP: | 3.23550 |
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Specification
The Ethyl 6-bromobenzo[d]isothiazole-3-carboxylate with the CAS number 858671-74-6 is also called 1,2-Benzisothiazole-3-carboxylicacid, 6-bromo-, ethyl ester. The IUPAC name is ethyl 6-bromo-1,2-benzothiazole-3-carboxylate. Its molecular formula is C10H8BrNO2S. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Ethyl 6-bromobenzo[d]isothiazole-3-carboxylate are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 456.12; (6)ACD/BCF (pH 7.4): 456.13; (7)ACD/KOC (pH 5.5): 2785.95; (8)ACD/KOC (pH 7.4): 2785.97; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 64.66 cm3; (15)Molar Volume: 176.8 cm3; (16)Polarizability: 25.63×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Enthalpy of Vaporization: 56.52 kJ/mol; (19)Vapour Pressure: 0.000265 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1c2ccc(cc2sn1)Br
(2)InChI: InChI=1/C10H8BrNO2S/c1-2-14-10(13)9-7-4-3-6(11)5-8(7)15-12-9/h3-5H,2H2,1H3
(3)InChIKey: ZMOIGRSGHBJKSS-UHFFFAOYAQ