CAS No.54013-55-7,4,4-DIMETHYLOXAZOLIDINE-2-THIONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	54013-55-7
Name:	4,4-DIMETHYLOXAZOLIDINE-2-THIONE
Article Data:	13

Formula:	C₅H₉NOS
Molecular Weight:	131.199
Synonyms:	4, 4-Dimethyloxazoline-2-thiol;4,4-Dimethyl-2-thioxo-1,3-oxazolidine;
EINECS:	258-924-7
Density:	1.16 g/cm³
Melting Point:	122-124 °C
Boiling Point:	139.9 °C at 760 mmHg
Flash Point:	38.4 °C
Safety:	22-24/25
PSA:	53.35000
LogP:	0.99850

Raw Materials

75-15-0

124-68-5

927-82-2

Downstream Products

26654-39-7

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Specification

The 2-Oxazolidinethione,4,4-dimethyl-, with the CAS registry number 54013-55-7, is also known as 4, 4-Dimethyloxazoline-2-thiol and 4,4-Dimethyl-2-thioxo-1,3-oxazolidine. Its EINECS registry number is 258-924-7. This chemical's molecular formula is C₅H₉NOS and molecular weight is 131.1961. What's more, both its IUPAC name and systematic name are the same which is called 4,4-Dimethyl-1,3-oxazolidine-2-thione. When you are dealing with this chemical, you should avoid contacting with skin and eyes. And you had better not breathe dust.

Physical properties about this chemical are: (1)ACD/LogP: 0.64; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.8; (6)ACD/BCF (pH 7.4): 1.8; (7)ACD/KOC (pH 5.5): 52.97; (8)ACD/KOC (pH 7.4): 52.97; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.56 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 35.65 cm³; (15)Molar Volume: 112.3 cm³; (16)Surface Tension: 45.6 dyne/cm; (17)Density: 1.16 g/cm³; (18)Flash Point: 38.4 °C; (19)Enthalpy of Vaporization: 37.72 kJ/mol; (20)Boiling Point: 139.9 °C at 760 mmHg; (21)Vapour Pressure: 6.28 mmHg at 25 °C; (22)Melting Point: 122-124 °C.

Preparation of 2-Oxazolidinethione,4,4-dimethyl-: this chemical can be prepared by 2-Amino-2-methyl-propan-1-ol and Carbon disulfide.

This reaction needs catalyst ZnO/Al₂O₃ at temperature of 100 °C. The reaction time is 2 hours. The yield is 92%.

Uses of 2-Oxazolidinethione,4,4-dimethyl-: it is used to produce other chemicals. For example, it is used to produce 4,4-Dimethyl-oxazolidin-2-one.

The reaction occurs with reagents 1-Butene epoxide, TFA and solvent CH₂Cl₂ at temperature of 0 °C. The yield is 91%.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1OCC(N1)(C)C
(2) InChI: InChI=1/C5H9NOS/c1-5(2)3-7-4(8)6-5/h3H2,1-2H3,(H,6,8)
(3) InChIKey: InChI=1S/C5H9NOS/c1-5(2)3-7-4(8)6-5/h3H2,1-2H3,(H,6,8)

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00493,