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CAS No.: | 17512-61-7 |
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Name: | 3-(BROMOMETHYL)-7-CHLORO BENZO[B]THIOPHENE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H6BrClS |
Molecular Weight: | 261.57 |
Synonyms: | 3-(Bromomethyl)-7-chlorobenzo[b]thiophene;FI 7009; |
EINECS: | 1308068-626-2 |
Density: | 1.693 g/cm3 |
Boiling Point: | 345.5 °C at 760 mmHg |
Flash Point: | 162.8 °C |
PSA: | 28.24000 |
LogP: | 4.44960 |
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The 3-(Bromomethyl)-7-chloro benzo[b]thiophene is an organic compound with the formula C9H6BrClS. The systematic name of this chemical is 3-(bromomethyl)-7-chloro-1-benzothiophene. With the CAS registry number 17512-61-7, it is also named as benzo[b]thiophene, 3-(bromomethyl)-7-chloro-. In addition, the molecular weight is 259.91.
The other characteristics of 3-(Bromomethyl)-7-chloro benzo[b]thiophene can be summarized as: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 5.68; (5)ACD/BCF (pH 5.5): 12123.11; (6)ACD/BCF (pH 7.4): 12123.11; (7)ACD/KOC (pH 5.5): 29150.07; (8)ACD/KOC (pH 7.4): 29150.07; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 60.02 cm3; (15)Molar Volume: 154.4 cm3; (16)Polarizability: 23.79×10-24 cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.693 g/cm3; (19)Flash Point: 162.8 °C; (20)Enthalpy of Vaporization: 56.63 kJ/mol; (21)Boiling Point: 345.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000122 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc2cccc1c2scc1CBr
2. InChI:InChI=1/C9H6BrClS/c10-4-6-5-12-9-7(6)2-1-3-8(9)11/h1-3,5H,4H2
3. InChIKey:OFKWTWJUANJQNU-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C9H6BrClS/c10-4-6-5-12-9-7(6)2-1-3-8(9)11/h1-3,5H,4H2
5. Std. InChIKey:OFKWTWJUANJQNU-UHFFFAOYSA-N