CAS No.5616-32-0,METHYLAMINOACETONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5616-32-0
Name:	METHYLAMINOACETONITRILE
Article Data:	31

Formula:	C₃H₆N₂
Molecular Weight:	70.094
Synonyms:	Acetonitrile,(methylamino)- (8CI,9CI);Glycinonitrile, N-methyl- (6CI,7CI);(Methylamino)acetonitrile;2-(Methylamino)acetonitrile;Methyl(cyanomethyl)amine;N-(Methylamino)acetonitrile;NSC 99320;Sarcosinonitrile;
EINECS:	227-037-7
Density:	0.873 g/cm³
Boiling Point:	150.2 °C at 760 mmHg
Flash Point:	44.6 °C
Hazard Symbols:	F,Xn
Risk Codes:	11-20/21/22
Safety:	16-23-36/37/39
PSA:	35.82000
LogP:	0.12028

Total:30 Page 1 of 1 1

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Specification

The Acetonitrile,2-(methylamino)-, with the CAS registry number 5616-32-0 and EINECS registry number 227-037-7, has the IUPAC name of 2-(methylamino)acetonitrile. It belongs to the product category of Small Molecule. And the molecular formula of the chemical is C₃H₆N₂. What's more, it should be stored in the freezer.

The characteristics of Acetonitrile,2-(methylamino)- are as followings: (1)ACD/LogP: -0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): -0.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.13; (8)ACD/KOC (pH 7.4): 7.19; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å²; (13)Index of Refraction: 1.4; (14)Molar Refractivity: 19.45 cm³; (15)Molar Volume: 80.2 cm³; (16)Polarizability: 7.71×10^-24cm³; (17)Surface Tension: 29.9 dyne/cm; (18)Density: 0.873 g/cm³; (19)Flash Point: 44.6 °C; (20)Enthalpy of Vaporization: 38.7 kJ/mol; (21)Boiling Point: 150.2 °C at 760 mmHg; (22)Vapour Pressure: 3.89 mmHg at 25°C.

Preparation of Acetonitrile,2-(methylamino)-: This chemical can be prepared by 1,3,5-trimethyl-[1,3,5]triazinane and trimethyl-silanecarbonitrile. The reaction will need reagent TiCl4, and the menstruum CH₂Cl₂. The reaction temperature of 0°C, and the yield is about 51%.

Uses of Acetonitrile,2-(methylamino)-: It can react with isothiocyanatomethyl-benzene to produce 1-benzyl-5-imino-3-methyl-2-thioxo-imidazolidin-4-one. This reaction will need reagent O₂, and the menstruum methanol. The reaction time is 48 hours with ambient temperature, and the yield is about 88%.

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical which is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CNCC#N
(2)InChI: InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3
(3)InChIKey: PVVRRUUMHFWFQV-UHFFFAOYSA-N