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CAS No.: | 118780-12-4 |
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Name: | 1-BROMO-4-(2,2-DIMETHOXY-ETHYLSULFANYL)-BENZENE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H13BrO2S |
Molecular Weight: | 277.182 |
Synonyms: | 1-Bromo-4-[(2,2-dimethoxyethyl)sulfanyl]benzene;1-[[2,2-Bis(methyloxy)ethyl]thio]-4-bromobenzene;2,2-Dimethoxyethyl4-bromophenyl sulfide; |
EINECS: | 200-258-5 |
Density: | 1.413 g/cm3 |
Boiling Point: | 313.994 °C at 760 mmHg |
Flash Point: | 143.699 °C |
Appearance: | cream |
PSA: | 43.76000 |
LogP: | 3.16010 |
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The Benzene, 1-bromo-4-[(2, 2-dimethoxyethyl)thio]-, with the CAS registry number 118780-12-4, is also known as (4-Bromophenyl)(2, 2-dimethoxyethyl)sulfane. This chemical's molecular formula is C10H13BrO2S and molecular weight is 277.178. What's more, its systematic name is 1-Bromo-4-[(2, 2-dimethoxyethyl)sulfanyl]benzene.
Physical properties about Benzene, 1-bromo-4-[(2, 2-dimethoxyethyl)thio]- are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 315; (6)ACD/BCF (pH 7.4): 315; (7)ACD/KOC (pH 5.5): 2136; (8)ACD/KOC (pH 7.4): 2136; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.76 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 64.466 cm3; (15)Molar Volume: 196.114 cm3; (16)Polarizability: 25.556×10-24 cm3; (17)Surface Tension: 44.309 dyne/cm; (18)Density: 1.413 g/cm3; (19)Flash Point: 143.699 °C; (20)Enthalpy of Vaporization: 53.3 kJ/mol; (21)Boiling Point: 313.994 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(SCC(OC)OC)cc1
(2) InChI: InChI=1/C10H13BrO2S/c1-12-10(13-2)7-14-9-5-3-8(11)4-6-9/h3-6,10H,7H2,1-2H3
(3) InChIKey: VQIHHPAQCBLSQG-UHFFFAOYAN