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776277-28-2

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Basic Information
CAS No.: 776277-28-2
Name: 5-Aminomethyl-furan-2-carbonitrile
Molecular Structure:
Molecular Structure of 776277-28-2 (5-Aminomethyl-furan-2-carbonitrile)
Formula: C6H6N2O
Molecular Weight: 122.12464
Synonyms: 2-Furancarbonitrile,5-(aminomethyl)-;5-(Aminomethyl)-2-furanonitril;5-(Aminomethyl)-2-furonitrile;
Density: 1.196 g/cm3
Boiling Point: 236.62 °C at 760 mmHg
Flash Point: 96.905 °C
PSA: 62.95000
LogP: 1.31028
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Specification

The 5-Aminomethyl-furan-2-carbonitrile with CAS registry number of 776277-28-2 is also called 2-Furancarbonitrile,5-(aminomethyl)-. The IUPAC name is 5-(Aminomethyl)furan-2-carbonitrile. In addition, the formula is C6H6N2O and the molecular weight is 122.12464.

Physical properties about this chemical are: (1)ACD/LogP: 0.19; (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): 4; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.95 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 32.052 cm3; (15)Molar Volume: 102.105 cm3; (16)Polarizability: 12.706 ×10-24cm3; (17)Surface Tension: 53.606 dyne/cm; (18)Density: 1.196 g/cm3; (19)Flash Point: 96.905 °C; (20)Enthalpy of Vaporization: 47.342 kJ/mol; (21)Boiling Point: 236.62 °C at 760 mmHg; (22)Vapour Pressure: 0.047 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(CN)o1
(2)InChI: InChI=1/C6H6N2O/c7-3-5-1-2-6(4-8)9-5/h1-2H,3,7H2
(3)InChIKey: AIBYYQLJOMFINU-UHFFFAOYAI