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CAS No.: | 209958-45-2 |
---|---|
Name: | 3-(2-FORMYL-1H-PYRROL-1-YL)BENZONITRILE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C12H8N2O |
Molecular Weight: | 196.2 |
Synonyms: | 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile; |
Density: | 1.13 g/cm3 |
Melting Point: | 145°C |
Boiling Point: | 377.4 °C at 760 mmHg |
Flash Point: | 182.1 °C |
Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
Risk Codes: | 20/21/22 |
Safety: | 36/37 |
PSA: | 45.79000 |
LogP: | 2.16148 |
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This chemical is called Benzonitrile,3-(2-formyl-1H-pyrrol-1-yl)-, and its systematic name is 3-(2-formyl-1H-pyrrol-1-yl)benzonitrile. With the molecular formula of C12H8N2O, its molecular weight is 196.2. The CAS registry number of this chemical is 209958-45-2.
Other characteristics of the Benzonitrile,3-(2-formyl-1H-pyrrol-1-yl)- can be summarised as followings: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.5; (6)ACD/BCF (pH 7.4): 17.5; (7)ACD/KOC (pH 5.5): 270.06; (8)ACD/KOC (pH 7.4): 270.06; (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: 1.601; (14)Molar Refractivity: 59.47 cm3; (15)Molar Volume: 173.5 cm3; (16)Polarizability: 23.57×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 182.1 °C; (20)Enthalpy of Vaporization: 62.52 kJ/mol; (21)Boiling Point: 377.4 °C at 760 mmHg; (22)Vapour Pressure: 6.76E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contacting with skin and if swallowed, so you should wear suitable protective clothing and gloves when you use it.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cccc(c1)n2c(ccc2)C=O
2.InChI: InChI=1/C12H8N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H
3.InChIKey: VDERABPBRHOLJS-UHFFFAOYAH