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Name |
Acetic acid,2-(2-pyrimidinylthio)- |
EINECS | 289-445-1 |
CAS No. | 88768-45-0 | Density | 1.382 (estimate) |
PSA | N/A | LogP | N/A |
Solubility | Low soluble in water. Soluble in hot ethanol, acetic acid | Melting Point |
204 °C (dec.)(lit.) |
Formula | C6H6N2O2S | Boiling Point | 356.1 °C at 760 mmHg |
Molecular Weight | 170.192 | Flash Point | 169.2 °C |
Transport Information | N/A | Appearance | beige to light brown powder |
Safety | 26-37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Aceticacid, (2-pyrimidinylthio)- (6CI,9CI);(2-Pyrimidylthio)acetic acid;(Pyrimidin-2-ylsulfanyl)acetic acid;2-(Carboxymethylthio)pyrimidine;4-Pyrimidylthioacetic acid;[(Pyrimidin-2-yl)thio]acetic acid; |
Article Data | 3 |
The Acetic acid,2-(2-pyrimidinylthio)-, with CAS registry number 88768-45-0, belongs to the following product categories: (1)Pyridines, Pyrimidines, Purines and Pteredines; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Pyrimidines. It has the systematic name of (pyrimidin-2-ylsulfanyl)acetic acid. This chemical is a kind of beige to light brown powder.
Physical properties of Acetic acid,2-(2-pyrimidinylthio)-: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -3.02; (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; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.38 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 41.27 cm3; (15)Molar Volume: 117.4 cm3; (16)Polarizability: 16.36×10-24cm3; (17)Surface Tension: 78.2 dyne/cm; (18)Enthalpy of Vaporization: 63.45 kJ/mol; (19)Vapour Pressure: 1.09E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Acetic acid,2-(2-pyrimidinylthio)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CSc1ncccn1
(2)InChI: InChI=1/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
(3)InChIKey: NIEOYUNNKKAQKI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
(5)Std. InChIKey: NIEOYUNNKKAQKI-UHFFFAOYSA-N