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| CAS No.: | 6567-35-7 |
|---|---|
| Name: | 3-BROMOISOXAZOLE-5-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C4H2BrNO3 |
| Molecular Weight: | 191.97 |
| Synonyms: | 3-Bromo-5-carboxyisoxazole;3-Bromoisoxazole-5-carboxylic acid;NSC 303797; |
| EINECS: | 200-158-5 |
| Density: | 2.039 g/cm3 |
| Melting Point: | 170-175 °C |
| Boiling Point: | 375.162 °C at 760 mmHg |
| Flash Point: | 180.692 °C |
| PSA: | 63.33000 |
| LogP: | 1.13530 |
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Specification
The CAS register number of 5-Isoxazolecarboxylicacid, 3-bromo- is 6567-35-7. It also can be called as 5-Isoxazolecarboxylic acid, 3-bromo- and the IUPAC name about this chemical is 3-bromo-1,2-oxazole-5-carboxylic acid. The molecular formula about this chemical is C4H2BrNO3 and the molecular weight is 191.97. It belongs to the following product categories which include Isoxazole series; Carboxylic Acids; Oxazoles, Isoxazoles & Benzoxazoles; Carboxylic Acids; Oxazoles, Isoxazoles & Benzoxazoles and so on.
Physical properties about 5-Isoxazolecarboxylicacid, 3-bromo- are: (1)ACD/LogP: 0.81; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 63.33Å2; (10)Index of Refraction: 1.578; (11)Molar Refractivity: 31.264 cm3; (12)Molar Volume: 94.166 cm3; (13)Polarizability: 12.394x10-24cm3; (14)Surface Tension: 65.633 dyne/cm; (15)Enthalpy of Vaporization: 65.684 kJ/mol; (16)Boiling Point: 375.162 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(onc1Br)C(=O)O
(2)InChI: InChI=1/C4H2BrNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
(3)InChIKey: YNIMFLBFJCGBQK-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C4H2BrNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
(5)Std. InChIKey: YNIMFLBFJCGBQK-UHFFFAOYSA-N