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Name |
1-Isoquinolinecarbonitrile,2-(3-chloro-1-oxopropyl)-1,2-dihydro- |
EINECS | N/A |
CAS No. | 32409-95-3 | Density | 1.3 g/cm3 |
PSA | 44.10000 | LogP | 2.63098 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H11ClN2O | Boiling Point | 510.8 °C at 760 mmHg |
Molecular Weight | 246.696 | Flash Point | 262.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Isoquinaldonitrile,2-(3-chloropropionyl)-1,2-dihydro- (8CI);NSC 246968; |
The 1-Isoquinolinecarbonitrile,2-(3-chloro-1-oxopropyl)-1,2-dihydro-, with the CAS registry number 32409-95-3, is also known as NSC246968. This chemical's molecular formula is C13H11ClN2O and molecular weight is 246.69224. Its IUPAC name is called 2-(3-chloropropanoyl)-1H-isoquinoline-1-carbonitrile.
Physical properties of 1-Isoquinolinecarbonitrile,2-(3-chloro-1-oxopropyl)-1,2-dihydro-: (1)ACD/LogP: 2.24; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 2; (4)Index of Refraction: 1.614; (5)Molar Refractivity: 65.77 cm3; (6)Molar Volume: 188.6 cm3; (7)Surface Tension: 56.8 dyne/cm; (8)Density: 1.3 g/cm3; (9)Flash Point: 262.7 °C; (10)Enthalpy of Vaporization: 78.17 kJ/mol; (11)Boiling Point: 510.8 °C at 760 mmHg; (12)Vapour Pressure: 1.5E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(N(C=CC2=C1)C(=O)CCCl)C#N
(2)InChI: InChI=1S/C13H11ClN2O/c14-7-5-13(17)16-8-6-10-3-1-2-4-11(10)12(16)9-15/h1-4,6,8,12H,5,7H2
(3)InChIKey: OVKNQLCXEQHYLH-UHFFFAOYSA-N