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CAS No.: | 42880-22-8 |
---|---|
Name: | 2-Bromo-3-methylvalericacid |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C6H11BrO2 |
Molecular Weight: | 195.056 |
Synonyms: | Valericacid, 2-bromo-3-methyl- (6CI,7CI);Valeric acid, a-bromo-b-methyl-(3CI);L-2-Bromo-3-methylpentanoic acid;NSC 91786;a-Bromo-b-methylvalericacid;2-Bromo-3-methylpentanoic acid;2-Bromo-3-methylvaleric acid; |
Density: | 1.432 g/cm3 |
Boiling Point: | 240.5 °C at 760 mmHg |
Flash Point: | 99.3 °C |
Appearance: | Colorless oily liquid |
PSA: | 37.30000 |
LogP: | 1.88060 |
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The Pentanoicacid, 2-bromo-3-methyl-, with the CAS registry number 42880-22-8, is also known as 2-Bromo-3-methylvaleric acid. This chemical's molecular formula is C6H11BrO2 and molecular weight is 195.05. What's more, its systematic name is 2-Bromo-3-methylpentanoic acid.
Physical properties of Pentanoicacid, 2-bromo-3-methyl- are: (1)ACD/LogP: 2.26; (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): 1.42; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.485; (12)Molar Refractivity: 39.05 cm3; (13)Molar Volume: 136.1 cm3; (14)Polarizability: 15.48×10-24 cm3; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 1.432 g/cm3; (17)Flash Point: 99.3 °C; (18)Enthalpy of Vaporization: 52.58 kJ/mol; (19)Boiling Point: 240.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0126 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-amino-3-methyl-pentanoic acid at the ambient temperature. This reaction will need reagents pyridinium polyhydrogen fluoride, KBr and NaNO2 with the reaction time of 48 hours. The yield is about 80%.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)O)C(C)CC
(2)InChI: InChI=1/C6H11BrO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
(3)InChIKey: GQZXYZIKUQUVKE-UHFFFAOYSA-N