-
Name
3-[(4-Methylhomopiperazin-1-yl)methyl]benzonitrile
- EINECS
- CAS No. 910036-91-8
- Density 1.09g/cm3
- Solubility
- Melting Point
- Formula C14H19N3
- Boiling Point 344.7 °C at 760 mmHg
- Molecular Weight 229.32076
- Flash Point 142.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
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Hazard Symbols
C
- Synonyms 3-[(4-Methylhomopiperazin-1-yl)methyl]benzonitrile;3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzonitrile
- PSA 30.27000
- LogP 1.57158
Benzonitrile,3-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)methyl]- Specification
The Benzonitrile,3-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)methyl]-, with CAS registry number 910036-91-8, has the systematic name of 3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile. This chemical may destroy living tissue on contact. And the chemical formula of this chemical is C14H19N3.
Physical properties of Benzonitrile,3-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)methyl]-: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 30.27 Å2; (7)Index of Refraction: 1.578; (8)Molar Refractivity: 69.45 cm3; (9)Molar Volume: 209 cm3; (10)Polarizability: 27.53×10-24cm3; (11)Surface Tension: 49.6 dyne/cm; (12)Density: 1.09 g/cm3; (13)Flash Point: 142.3 °C; (14)Enthalpy of Vaporization: 58.87 kJ/mol; (15)Boiling Point: 344.7 °C at 760 mmHg; (16)Vapour Pressure: 6.46E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CN1CCCN(CC1)Cc2cccc(c2)C#N
(2)InChI: InChI=1/C14H19N3/c1-16-6-3-7-17(9-8-16)12-14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9,12H2,1H3
(3)InChIKey: WCQJGGDNUFLTPA-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C14H19N3/c1-16-6-3-7-17(9-8-16)12-14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9,12H2,1H3
(5)Std. InChIKey: WCQJGGDNUFLTPA-UHFFFAOYSA-N
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