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CAS No.: | 130742-22-2 |
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Name: | 4-Isoxazolecarboxylicacid,3-bromo-5-methyl-(9CI) |
Molecular Structure: | |
Formula: | C5H4BrNO3 |
Molecular Weight: | 205.996 |
Synonyms: | 4-Isoxazolecarboxylicacid,3-bromo-5-methyl-(9CI);3-Bromo-5-methylisoxazole-4-carboxylic acid;3-Bromo-5-methylisoxazole-4-carboxylicaci;3-broMo-5-Methyl-1,2-oxazole-4-carboxylic acid |
Density: | 1.865 g/cm3 |
Boiling Point: | 349.62 °C at 760 mmHg |
Flash Point: | 165.245 °C |
PSA: | 63.33000 |
LogP: | 1.44370 |
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The 4-Isoxazolecarboxylicacid, 3-bromo-5-methyl-, with CAS registry number 130742-22-2, belongs to the following product category: Isoxazole. It has the systematic name of 3-bromo-5-methyl-1,2-oxazole-4-carboxylic acid. And the chemical formula of this chemical is C5H4BrNO3.
Physical properties of 4-Isoxazolecarboxylicacid, 3-bromo-5-methyl-: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.33 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 36.089 cm3; (15)Molar Volume: 110.441 cm3; (16)Polarizability: 14.307×10-24cm3; (17)Surface Tension: 58.678 dyne/cm; (18)Density: 1.865 g/cm3; (19)Flash Point: 165.245 °C; (20)Enthalpy of Vaporization: 62.698 kJ/mol; (21)Boiling Point: 349.62 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(onc1Br)C
(2)InChI: InChI=1/C5H4BrNO3/c1-2-3(5(8)9)4(6)7-10-2/h1H3,(H,8,9)
(3)InChIKey: MWOSKCLDLLPNFA-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C5H4BrNO3/c1-2-3(5(8)9)4(6)7-10-2/h1H3,(H,8,9)
(5)Std. InChIKey: MWOSKCLDLLPNFA-UHFFFAOYSA-N