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69879-30-7

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Basic Information
CAS No.: 69879-30-7
Name: 3-oxo-3-(3-thienyl)propanenitrile
Article Data: 5
Molecular Structure:
Molecular Structure of 69879-30-7 (3-oxo-3-(3-thienyl)propanenitrile)
Formula: C7H5NOS
Molecular Weight: 151.1857
Synonyms: 3-Oxo-3-(3-thienyl)propanenitrile;3-Oxo-3-(thiophen-3-yl)propanenitrile;3-Oxo-3-thiophen-3-ylpropionitrile;3-Thenoylacetonitrile;b-Oxo-3-thiophenepropionitrile;
Density: 1.256 g/cm3
Melting Point: 91-93 °C
Boiling Point: 313.4 °C at 760 mmHg
Flash Point: 143.3 °C
PSA: 69.10000
LogP: 1.84448
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Specification

The 3-Thiophenepropanenitrile,b-oxo-, with the CAS registry number 69879-30-7, is also known as 3-Oxo-3-(3-thienyl)propanenitrile. This chemical's molecular formula is C7H5NOS and molecular weight is 151.1857. What's more, its systematic name is called 3-Oxo-3-thiophen-3-ylpropanenitrile.

Physical properties about 3-Thiophenepropanenitrile,b-oxo- are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 1.29; (7)ACD/KOC (pH 5.5): 60.28; (8)ACD/KOC (pH 7.4): 36.11; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.1 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 39.21 cm3; (15)Molar Volume: 120.3 cm3; (16)Surface Tension: 52.3 dyne/cm; (17)Density: 1.256 g/cm3; (18)Flash Point: 143.3 °C; (19Enthalpy of Vaporization: 55.45 kJ/mol; (20)Boiling Point: 313.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000498 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccsc1)CC#N
(2) InChI: InChI=1/C7H5NOS/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
(3) InChIKey: IWPZODDPZNLDAM-UHFFFAOYAM