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CAS No.: | 7028-67-3 |
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Name: | 3-(4-METHYLTHIOBENZOYL)PROPIONIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C11H12O3S |
Molecular Weight: | 224.28 |
Synonyms: | Propionicacid, 3-[p-(methylthio)benzoyl]- (6CI,7CI);3-(4-Methylthiobenzoyl)propionicacid;4-[4-(Methylthio)phenyl]-4-oxobutanoic acid; |
Density: | 1.26 g/cm3 |
Melting Point: | 151-155 °C |
Boiling Point: | 442.4 °C at 760 mmHg |
Flash Point: | 221.4 °C |
PSA: | 79.67000 |
LogP: | 2.45600 |
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The CAS register number of Benzenebutanoic acid,4-(methylthio)-g-oxo- is 7028-67-3. It also can be called as 3-(4-Methylthiobenzoyl)propionicacid and the IUPAC name about this chemical is 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C11H12O3S and the molecular weight is 224.28.
Physical properties about Benzenebutanoic acid,4-(methylthio)-g-oxo- are: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 1.12; (3)ACD/LogD (pH 7.4): -0.68; (4)ACD/BCF (pH 5.5): 2.39; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 33.54; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 68.67 Å2; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 59.67 cm3; (14)Molar Volume: 177.6 cm3; (15)Polarizability: 23.65x10-24cm3; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 221.4 °C; (19)Enthalpy of Vaporization: 73.76 kJ/mol; (20)Boiling Point: 442.4 °C at 760 mmHg; (21)Vapour Pressure: 1.32E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c1ccc(SC)cc1
(2)InChI: InChI=1/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
(3)InChIKey: BFZJEFYDHMQRGJ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
(5)Std. InChIKey: BFZJEFYDHMQRGJ-UHFFFAOYSA-N