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CAS No.: | 1714-27-8 |
---|---|
Name: | Benzothiazole, 2-ethyl-6-(methylthio)- (8CI,9CI) |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C16H9Br |
Molecular Weight: | 281.151 |
Synonyms: | Pyrene, 2-bromo-; |
Density: | 1.578 g/cm3 |
Melting Point: | 135.5 °C |
Boiling Point: | 422.487 °C at 760 mmHg |
Flash Point: | 209.379 °C |
PSA: | 0.00000 |
LogP: | 5.34650 |
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The 2-Bromopyrene, with the CAS registry number 1714-27-8, is also known as Pyrene, 2-bromo-. This chemical's molecular formula is C16H9Br and molecular weight is 281.15. What's more, its IUPAC name is the same with its product name.
Physical properties about 2-Bromopyrene are: (1)ACD/LogP: 5.763; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.76; (4)ACD/LogD (pH 7.4): 5.76; (5)ACD/BCF (pH 5.5): 14117.77; (6)ACD/BCF (pH 7.4): 14117.77; (7)ACD/KOC (pH 5.5): 32507.99; (8)ACD/KOC (pH 7.4): 32507.99; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.858; (14)Molar Refractivity: 80.154 cm3; (15)Molar Volume: 178.163 cm3; (16)Polarizability: 31.776×10-24cm3; (17)Surface Tension: 62.122 dyne/cm; (18)Density: 1.578 g/cm3; (19)Flash Point: 209.379 °C; (20)Enthalpy of Vaporization: 65.046 kJ/mol; (21)Boiling Point: 422.487 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc3cc2ccc1cccc4c1c2c(c3)cc4
(2) InChI: InChI=1S/C16H9Br/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H
(3) InChIKey: FQVOKXARZCJTIT-UHFFFAOYSA-N