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874-77-1

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Basic Information
CAS No.: 874-77-1
Name: 1-(4-METHYLPIPERAZINE)ACETONITRILE
Molecular Structure:
Molecular Structure of 874-77-1 (1-(4-METHYLPIPERAZINE)ACETONITRILE)
Formula: C7H13N3
Molecular Weight: 139.2
Synonyms: 4-METHYL-1-PIPERAZINEACETONITRILE;1-(4-METHYLPIPERAZINE)ACETONITRILE
Density: 0.998g/cm3
Boiling Point: 230.152 °C at 760 mmHg
Flash Point: 89.486 °C
Hazard Symbols: Xn
Risk Codes: 22-36
Safety: 26
PSA: 30.27000
LogP: -0.36682
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Specification

The 1-Piperazineacetonitrile,4-methyl-, with CAS registry number 874-77-1, has the systematic name of (4-methylpiperazin-1-yl)acetonitrile. Besides this, it is also called 1-(4-Methylpiperazine)acetonitrile. And the chemical formula of this chemical is C7H13N3.

Physical properties of 1-Piperazineacetonitrile,4-methyl-: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.27 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 39.528 cm3; (15)Molar Volume: 139.527 cm3; (16)Polarizability: 15.67×10-24cm3; (17)Surface Tension: 36.431 dyne/cm; (18)Density: 0.998 g/cm3; (19)Flash Point: 89.486 °C; (20)Enthalpy of Vaporization: 46.678 kJ/mol; (21)Boiling Point: 230.152 °C at 760 mmHg; (22)Vapour Pressure: 0.067 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCN1CCN(CC1)C
(2)InChI: InChI=1/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
(3)InChIKey: XCUQQNRWWCWVOP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
(5)Std. InChIKey: XCUQQNRWWCWVOP-UHFFFAOYSA-N