-
Name
3-(CYANOACETYL)-1-METHYLINDOLE
- EINECS
- CAS No. 343778-74-5
- Article Data13
- CAS DataBase
- Density 1.148 g/cm3
- Solubility
- Melting Point
- Formula C12H10N2O
- Boiling Point 423.538 °C at 760 mmHg
- Molecular Weight 198.224
- Flash Point 209.949 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 3-(Cyanoacetyl)-1-methylindole;
- PSA 45.79000
- LogP 2.27468
1H-Indole-3-propanenitrile,1-methyl-b-oxo- Specification
The 1H-Indole-3-propanenitrile,1-methyl-b-oxo-, with the CAS registry number 343778-74-5, is also known as 3-(Cyanoacetyl)-1-methylindole. This chemical's molecular formula is C12H10N2O and molecular weight is 198.22. What's more, its systematic name is 3-(1-methyl-1H-indol-3-yl)-3-oxopropanenitrile. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.
Physical properties of 1H-Indole-3-propanenitrile,1-methyl-b-oxo- are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 71; (8)ACD/KOC (pH 7.4): 66; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.79 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 59.286 cm3; (15)Molar Volume: 172.727 cm3; (16)Polarizability: 23.503×10-24cm3; (17)Surface Tension: 45.056 dyne/cm; (18)Density: 1.148 g/cm3; (19)Flash Point: 209.949 °C; (20)Enthalpy of Vaporization: 67.789 kJ/mol; (21)Boiling Point: 423.538 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)c2cn(C)c1ccccc12
(2)Std. InChI: InChI=1S/C12H10N2O/c1-14-8-10(12(15)6-7-13)9-4-2-3-5-11(9)14/h2-5,8H,6H2,1H3
(3)Std. InChIKey: XMHFECXPWICLHO-UHFFFAOYSA-N
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