Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Thiophenebutanoicacid, 5-chloro-g-oxo- |
EINECS | N/A |
CAS No. | 70685-06-2 | Density | 1.457 g/cm3 |
PSA | 82.61000 | LogP | 2.44900 |
Solubility | N/A | Melting Point |
119-120°C |
Formula | C8H7ClO3S | Boiling Point | 435.4 °C at 760 mmHg |
Molecular Weight | 218.661 | Flash Point | 217.1 °C |
Transport Information | N/A | Appearance | pale yellow solid |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
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; |
Article Data | 2 |
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