CAS No.111-53-5,1,4-BIS(DIMETHYLAMINO)-2-BUTYNE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111-53-5
Name:	1,4-BIS(DIMETHYLAMINO)-2-BUTYNE
Article Data:	10

Formula:	C₈H₁₆N₂
Molecular Weight:	140.228
Synonyms:	2-Butyne-1,4-diamine,N,N,N',N'-tetramethyl- (6CI,7CI,8CI,9CI);1,4-Bis(dimethylamino)-2-butyne;N,N,N',N'-Tetramethyl-2-butyne-1,4-diamine;NSC 5787;
EINECS:	203-880-6
Density:	0.885 g/cm³
Boiling Point:	175.4 °C at 760 mmHg
Flash Point:	51.6 °C
PSA:	6.48000
LogP:	0.11300

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Specification

The 2-Butyne-1, 4-diamine, N1, N1, N4, N4-tetramethyl-, with the CAS registry number 111-53-5, is also known as 1, 4-Bis(dimethylamino)-2-butyne. Its EINECS registry number is 203-880-6. This chemical's molecular formula is C₈H₁₆N₂ and molecular weight is 140.23. What's more, its IUPAC name is N, N, N', N'-Tetramethylbut-2-yne-1, 4-diamine.

Physical properties about 2-Butyne-1, 4-diamine, N1, N1, N4, N4-tetramethyl- are: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): 0.11; (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): 15.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 6.48 Å²; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 44.55 cm³; (15)Molar Volume: 158.4 cm³; (16)Polarizability: 17.66×10^-24 cm³; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 0.885 g/cm³; (19)Flash Point: 51.6 °C; (20)Enthalpy of Vaporization: 41.18 kJ/mol; (21)Boiling Point: 175.4 °C at 760 mmHg; (22)Vapour Pressure: 1.15 mmHg at 25 °C.

Preparation of 2-Butyne-1, 4-diamine, N1, N1, N4, N4-tetramethyl-: this chemical is prepared by reaction of 1, 4-Dichloro-but-2-yne with Dimethylamine. The reaction needs solvent Benzene. This reaction needs two steps, the reaction conditions are 1.) room temperature, 16 h, 2.) 40-50 °C, 1 h. The yield is about 85 %.

Uses of 2-Butyne-1, 4-diamine, N1, N1, N4, N4-tetramethyl-: it is used to produce other chemicals. For example, it is used to produce Tetra-N-methyl-cis,trans-buta-1,3-dienediyldiamine. This reaction needs reagent Sodium dispersion. Meanwhile, it needs solvents Xylene and Hexane. The reaction time is 2 hours with reaction temperature of 75-80 °C. The yield is about 86 %.

2-Butyne-1, 4-diamine, N1, N1, N4, N4-tetramethyl- can be used to produce Tetra-N-methyl-cis,trans-buta-1,3-dienediyldiamine.

You can still convert the following datas into molecular structure:
(1) SMILES: C(#CCN(C)C)CN(C)C
(2) InChI: InChI=1/C8H16N2/c1-9(2)7-5-6-8-10(3)4/h7-8H2,1-4H3
(3) InChIKey: FFDFQBBNDKGBGI-UHFFFAOYAA

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
quail	LD50	oral	> 316mg/kg (316mg/kg)		Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.