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Name |
2-Bromo-2-methylbutyric acid |
EINECS | N/A |
CAS No. | 41242-50-6 | Density | 1.522 g/cm3 |
PSA | 37.30000 | LogP | 1.63460 |
Solubility | N/A | Melting Point |
N/A |
Formula | C5H9BrO2 | Boiling Point | 223.412 °C at 760 mmHg |
Molecular Weight | 181.029 | Flash Point | 88.917 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Butyricacid, 2-bromo-2-methyl- (6CI);2-Bromo-2-methylbutyric acid;butanoic acid, 2-bromo-2-methyl-; |
Article Data | 7 |
The 2-Bromo-2-methylbutyric acid, with the CAS registry number 41242-50-6, is also called butanoic acid, 2-bromo-2-methyl-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H9BrO2.
The characteristics of 2-Bromo-2-methylbutyric acid are as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.492; (12)Molar Refractivity: 34.475 cm3; (13)Molar Volume: 118.925 cm3; (14)Polarizability: 13.667×10-24cm3; (15)Surface Tension: 40.551 dyne/cm; (16)Density: 1.522 g/cm3; (17)Flash Point: 88.917 °C; (18)Enthalpy of Vaporization: 50.667 kJ/mol; (19)Boiling Point: 223.412 °C at 760 mmHg; (20)Vapour Pressure: 0.036 mmHg at 25°C.
Uses of 2-Bromo-2-methylbutyric acid: It can react with 2-methoxy-phenol to produce 2-(2-methoxy-phenoxy)-2-methyl-butyric acid. This reaction will need reagent 20% aq. NaOH. The reaction time is 12 hours with heating, and the yield is about 62.9%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C)(CC)C(O)=O
(2)InChI: InChI=1/C5H9BrO2/c1-3-5(2,6)4(7)8/h3H2,1-2H3,(H,7,8)
(3)InChIKey: QNNBTWOPPCYKOP-UHFFFAOYAY