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CAS No.: | 30006-03-2 |
---|---|
Name: | 3-BENZOYL-2-THIOPHENECARBOXYLIC ACID |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C12H8O3S |
Molecular Weight: | 232.26 |
Synonyms: | NSC 241104; |
Density: | 1.37 g/cm3 |
Melting Point: | 86-89°C(lit.) |
Boiling Point: | 451.6 °C at 760 mmHg |
Flash Point: | 226.9 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 82.61000 |
LogP: | 2.67730 |
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The 2-Thiophenecarboxylicacid, 3-benzoyl-, with the CAS registry number 30006-03-2, is also known as NSC241104. This chemical's molecular formula is C12H8O3S and molecular weight is 232.019415. Its IUPAC name is called 3-benzoylthiophene-2-carboxylic acid.
Physical properties of 2-Thiophenecarboxylicacid, 3-benzoyl-: (1)ACD/LogP: 1.98; (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: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Index of Refraction: 1.643; (10)Molar Refractivity: 61.36 cm3; (11)Molar Volume: 169.5 cm3; (12)Surface Tension: 60.1 dyne/cm; (13)Density: 1.369 g/cm3; (14)Flash Point: 226.9 °C; (15)Enthalpy of Vaporization: 74.89 kJ/mol; (16)Boiling Point: 451.6 °C at 760 mmHg; (17)Vapour Pressure: 6.09E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=C(SC=C2)C(=O)O
(2)InChI: InChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)
(3)InChIKey: ZKHLBCVFVQJMBT-UHFFFAOYSA-N