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| CAS No.: | 75974-47-9 |
|---|---|
| Name: | 2-BROMO-3-METHOXY-3-METHYLBUTANOIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C6H11BrO3 |
| Molecular Weight: | 211.056 |
| Synonyms: | Butyricacid, 2-bromo-3-methoxy-3-methyl- (6CI);NSC 58375;2-bromo-3-methoxy-3-methylbutanoic acid;butanoic acid, 2-bromo-3-methoxy-3-methyl-; |
| Density: | 1.484 g/cm3 |
| Melting Point: | 77-82°C |
| Boiling Point: | 259 °C at 760 mmHg |
| Flash Point: | 110.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 46.53000 |
| LogP: | 1.25950 |
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Specification
The Butanoic acid,2-bromo-3-methoxy-3-methyl-, with the CAS registry number 75974-47-9, has the systematic name of 2-bromo-3-methoxy-3-methylbutanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H11BrO3.
The characteristics of Butanoic acid,2-bromo-3-methoxy-3-methyl- are as followings: (1)ACD/LogP: 1.62; (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: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 35.53 Å2; (11)Index of Refraction: 1.485; (12)Molar Refractivity: 40.81 cm3; (13)Molar Volume: 142.1 cm3; (14)Polarizability: 16.17×10-24cm3; (15)Surface Tension: 39.7 dyne/cm; (16)Density: 1.484 g/cm3; (17)Flash Point: 110.4 °C; (18)Enthalpy of Vaporization: 54.68 kJ/mol; (19)Boiling Point: 259 °C at 760 mmHg; (20)Vapour Pressure: 0.004 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C(=O)O)C(OC)(C)C
(2)InChI: InChI=1/C6H11BrO3/c1-6(2,10-3)4(7)5(8)9/h4H,1-3H3,(H,8,9)
(3)InChIKey: OJPAPXGHVASXJT-UHFFFAOYAY