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22988-52-9

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Basic Information
CAS No.: 22988-52-9
Name: 4-(5-METHYL-2-THIENYL)-4-OXOBUTYRIC ACID
Article Data: 7
Molecular Structure:
Molecular Structure of 22988-52-9 (4-(5-METHYL-2-THIENYL)-4-OXOBUTYRIC ACID)
Formula: C9H10O3S
Molecular Weight: 198.243
Synonyms: 2-Thiophenebutyricacid, 5-methyl-g-oxo-(7CI,8CI);4-(5-Methyl-2-thienyl)-4-oxobutyric acid;
Density: 1.284 g/cm3
Boiling Point: 410.6 °C at 760 mmHg
Flash Point: 202.1 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 82.61000
LogP: 2.10400
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Specification

The 2-Thiophenebutanoicacid, 5-methyl-g-oxo- is an organic compound with the formula C9H10O3S. The IUPAC name of this chemical is 4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid. With the CAS registry number 22988-52-9, it is also named as 4-(5-Methyl-2-thienyl)-4-oxobutanoic acid. Besides, its molecular weight is 198.24.

The physical properties of 2-Thiophenebutanoicacid, 5-methyl-g-oxo- are: (1)ACD/LogP: 1.34; (2)ACD/LogD (pH 5.5): 0.24; (3)ACD/LogD (pH 7.4): -1.56; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.26; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 71.61 Å2; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 50.32 cm3; (14)Molar Volume: 154.3 cm3; (15)Polarizability: 19.94×10-24 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.284 g/cm3; (18)Flash Point: 202.1 °C; (19)Enthalpy of Vaporization: 69.9 kJ/mol; (20)Boiling Point: 410.6 °C at 760 mmHg; (21)Vapour Pressure: 1.78E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sc(cc1)C)CCC(=O)O
(2)InChI: InChI=1/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
(3)InChIKey: BBGWOJJYYCDOAN-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
(5)Std. InChIKey: BBGWOJJYYCDOAN-UHFFFAOYSA-N