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70685-06-2

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Basic Information
CAS No.: 70685-06-2
Name: 4-(5-CHLORO-2-THIENYL)-4-OXOBUTYRIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 70685-06-2 (4-(5-CHLORO-2-THIENYL)-4-OXOBUTYRIC ACID)
Formula: C8H7ClO3S
Molecular Weight: 218.661
Synonyms: 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid;2-Thiophenebutanoic acid, 5-chloro-γ-oxo-;4-(5-Chloro-2-thienyl)-4-oxobutanoic acid;4-(5-Chloro-thiophen-2-yl)-4-oxo-butyric acid;
Density: 1.457 g/cm3
Melting Point: 119-120°C
Boiling Point: 435.4 °C at 760 mmHg
Flash Point: 217.1 °C
Appearance: pale yellow solid
Hazard Symbols: Xn
Risk Codes: 22
PSA: 82.61000
LogP: 2.44900
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Specification

The 2-Thiophenebutanoicacid, 5-chloro-g-oxo-, with the CAS registry number 70685-06-2, has the systematic name of 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H7ClO3S.

The characteristics of 2-Thiophenebutanoicacid, 5-chloro-g-oxo- are as followings: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68 ; (4)ACD/BCF (pH 5.5): 1.05; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 17.68; (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: 1.586; (13)Molar Refractivity: 50.39 cm3; (14)Molar Volume: 150 cm3; (15)Polarizability: 19.97×10-24cm3; (16)Surface Tension: 57.3 dyne/cm; (17)Density: 1.457 g/cm3; (18)Flash Point: 217.1 °C; (19)Enthalpy of Vaporization: 72.9 kJ/mol; (20)Boiling Point: 435.4 °C at 760 mmHg; (21)Vapour Pressure: 2.37E-08 mmHg at 25°C. 

Uses of 2-Thiophenebutanoicacid, 5-chloro-g-oxo-: It can be used to produce 6-(5-chloro-thiophen-2-yl)-4,5-dihydro-2H-pyridazin-3-one. This reaction will need reagent N2H4.H2O, and the menstruum ethanol. The reaction time is 7 hours with heating, and the yield is about 88%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1sc(Cl)cc1)CCC(=O)O
(2)InChI: InChI=1/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
(3)InChIKey: QVRXRXKGJQLWMJ-UHFFFAOYAH