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CAS No.: | 6959-66-6 |
---|---|
Name: | 2-MERCAPTO-4-METHYLPYRIMIDINE HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C5H7ClN2S |
Molecular Weight: | 162.643 |
Synonyms: | 2(1H)-Pyrimidinethione,4-methyl-, monohydrochloride (9CI);2-Pyrimidinethiol, 4-methyl-, hydrochloride(5CI);2-Pyrimidinethiol, 4-methyl-, monohydrochloride (8CI);2-Mercapto-4-methylpyrimidine hydrochloride;2-Mercapto-4-methylpyrimidinemonohydrochloride;2-Mercapto-4-methylpyrimidinium chloride;4-Methyl-2(1H)-pyrimidinethione hydrochloride;4-Methyl-2-pyrimidinethiolhydrochloride; |
EINECS: | 230-152-5 |
Density: | 1.24 g/cm3 |
Melting Point: | 265 °C (dec.)(lit.) |
Boiling Point: | 201.7 °C at 760 mmHg |
Flash Point: | 75.8 °C |
Appearance: | yellow fine crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 24/25 |
PSA: | 64.58000 |
LogP: | 1.87570 |
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The CAS register number of 2(1H)-Pyrimidinethione,4-methyl-, hydrochloride (1:1) is 6959-66-6. It also can be called as 4-Methylpyrimidine-2-thiol hydrochloride and the systematic name about this chemical is 6-methylpyrimidine-2(1H)-thione hydrochloride. The molecular formula about this chemical is C5H7ClN2S and the molecular weight is 162.64. It belongs to the Pyrimidine. This chemical is irritating to eyes, respiratory system and skin. When you are using it, please avoid contact with skin and eyes.
Physical properties about 2(1H)-Pyrimidinethione,4-methyl-, hydrochloride (1:1) are: (1)ACD/LogP: -0.52; (2)ACD/LogD (pH 5.5): -0.52; (3)ACD/LogD (pH 7.4): -0.54; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.41; (7)ACD/KOC (pH 7.4): 11.85; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 47.69Å2; (11)Flash Point: 75.8 °C; (12)Enthalpy of Vaporization: 43.79 kJ/mol; (13)Boiling Point: 201.7 °C at 760 mmHg; (14)Vapour Pressure: 0.304 mmHg at 25°C.
Uses of 2(1H)-Pyrimidinethione,4-methyl-, hydrochloride (1:1): it can be used to produce (methyl-4 pyrimidinyl-2) thio-2 nitro-5 pyridine with 2-chloro-5-nitro-pyridine at temperature of 60 ℃. This reaction will need reagent 1 N KOH and solvent aq. ethanol with reaction time of 90 min. The yield is about 83%.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.S=C1/N=C\C=C(/N1)C
(2)InChI: InChI=1/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
(3)InChIKey: UQJLPBLXSJWAKG-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
(5)Std. InChIKey: UQJLPBLXSJWAKG-UHFFFAOYSA-N