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CAS No.: | 18527-16-7 |
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Name: | 2-[(4-BROMOPHENYL)THIO]-2-METHYL-PROPANOIC ACID |
Molecular Structure: | |
Formula: | C10H11BrO2S |
Molecular Weight: | 275.166 |
Synonyms: | Propionicacid, 2-[(p-bromophenyl)thio]-2-methyl- (7CI,8CI); |
Density: | 1.54 g/cm3 |
Boiling Point: | 371.2 °C at 760 mmHg |
Flash Point: | 178.3 °C |
PSA: | 62.60000 |
LogP: | 3.40440 |
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The CAS registry number of Propanoic acid,2-[(4-bromophenyl)thio]-2-methyl- is 18527-16-7. Its molecular formula is C10H11BrO2S and molecular weight is 275.16. Its systematic name is called 2-[(4-bromophenyl)sulfanyl]-2-methylpropanoic acid.
Physical properties about Propanoic acid,2-[(4-bromophenyl)thio]-2-methyl- are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 4.26; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.93; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 62.66 cm3; (14)Molar Volume: 178 cm3; (15)Surface Tension: 55.4 dyne/cm; (16)Density: 1.54 g/cm3; (17)Flash Point: 178.3 °C; (18)Enthalpy of Vaporization: 65.22 kJ/mol; (19)Boiling Point: 371.2 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(SC(C(=O)O)(C)C)cc1
(2)InChI: InChI=1/C10H11BrO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
(3)InChIKey: RPYIWZPTHRVHDV-UHFFFAOYAS