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53878-96-9

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Basic Information
CAS No.: 53878-96-9
Name: 1,4-diamino-2-butyne
Article Data: 12
Molecular Structure:
Molecular Structure of 53878-96-9 (1,4-diamino-2-butyne)
Formula: C4H8N2
Molecular Weight: 84.1209
Synonyms: 1,4-Diamino-2-butyne;
Density: 0.987 g/cm3
Melting Point: 44°C
Boiling Point: 197.7 °C at 760 mmHg
Flash Point: 84.3 °C
PSA: 52.04000
LogP: 0.30780
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Specification

The 2-Butyne-1, 4-diamine, with the CAS registry number 53878-96-9, is also known as 1, 4-Diamino-2-butyne. This chemical's molecular formula is C4H8N2 and molecular weight is 84.1197. What's more, its IUPAC name is But-2-yne-1, 4-diamine.

Physical properties about 2-Butyne-1, 4-diamine are: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.42; (4)ACD/LogD (pH 7.4): -1.53; (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): 1.64; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 25.65 cm3; (15)Molar Volume: 85.2 cm3; (16)Polarizability: 10.17×10-24 cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 0.987 g/cm3; (19)Flash Point: 84.3 °C; (20)Enthalpy of Vaporization: 43.39 kJ/mol; (21)Boiling Point: 197.7 °C at 760 mmHg; (22)Vapour Pressure: 0.374 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C(#CCN)CN
(2) InChI: InChI=1/C4H8N2/c5-3-1-2-4-6/h3-6H2
(3) InChIKey: CSZGEDPWASKNHR-UHFFFAOYAZ