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78064-96-7

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Basic Information
CAS No.: 78064-96-7
Name: 4-(PYRROLIDIN-1-YLMETHYL)BENZONITRILE
Article Data: 11
Molecular Structure:
Molecular Structure of 78064-96-7 (4-(PYRROLIDIN-1-YLMETHYL)BENZONITRILE)
Formula: C12H14N2
Molecular Weight: 186.257
Synonyms: 4-(Pyrrolidin-1-ylmethyl)benzonitrile;
Density: 1.09 g/cm3
Boiling Point: 302.9 °C at 760 mmHg
Flash Point: 126.2 °C
PSA: 27.03000
LogP: 2.89398
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Specification

The CAS registry number of Benzonitrile, 4-(1-pyrrolidinylmethyl)- is 78064-96-7. This chemical's molecular formula is C12H14N2 and molecular weight is 186.253. What's more, its systematic name is called 4-(Pyrrolidin-1-ylmethyl)benzonitrile.

Physical properties about Benzonitrile, 4-(1-pyrrolidinylmethyl)- are: (1)ACD/LogP: 1.63; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 27.03 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 56.3 cm3; (9)Molar Volume: 169.8 cm3; (10)Polarizability: 22.32×10-24 cm3; (11)Surface Tension: 48.5 dyne/cm; (12)Density: 1.09 g/cm3; (13)Flash Point: 126.2 °C; (14)Enthalpy of Vaporization: 54.31 kJ/mol; (15)Boiling Point: 302.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000964 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1)CN2CCCC2
(2) InChI: InChI=1/C12H14N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-8,10H2
(3) InChIKey: CURIZTVQZBYWBR-UHFFFAOYAD