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Name |
6-Chlorothymine |
EINECS | N/A |
CAS No. | 1627-28-7 | Density | 1.49 g/cm3 |
PSA | 65.72000 | LogP | 0.02500 |
Solubility | N/A | Melting Point |
266-267 °C(Solv: water (7732-18-5)) |
Formula | C5H5ClN2O2 | Boiling Point | 424.9 °C at 760 mmHg |
Molecular Weight | 160.56 | Flash Point | 210.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Thymine,6-chloro- (6CI,7CI,8CI);6-Chloro-5-methyluracil;6-Chlorothymine; |
Article Data | 3 |
The IUPAC name of 6-Chlorothymine is 6-chloro-5-methyl-1H-pyrimidine-2,4-dione. With the CAS registry number 1627-28-7, it is also named as 6-Chloro-5-methylpyrimidine-2,4(1H,3H)-dione. In addition, its molecular formula is C5H5ClN2O2 and molecular weight is 160.56.
The other characteristics of 6-Chlorothymine can be summarized as: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.02; (8)ACD/KOC (pH 7.4): 5.9; (9)H bond acceptors: 4; (10)H bond donors: 2; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 34.96 cm3; (15)Molar Volume: 107.3 cm3; (16)Polarizability: 13.86×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 210.8 °C; (20)Enthalpy of Vaporization: 70.57 kJ/mol; (21)Boiling Point: 424.9 °C at 760 mmHg; (22)Vapour Pressure: 8.08E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
SMILES:Cl\C1=C(\C(=O)NC(=O)N1)C
InChI:InChI=1/C5H5ClN2O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H2,7,8,9,10)
InChIKey:HOCVPMXPWHBCSK-UHFFFAOYAG
Std. InChI:InChI=1S/C5H5ClN2O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H2,7,8,9,10)
Std. InChIKey:HOCVPMXPWHBCSK-UHFFFAOYSA-N