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CAS No.: | 4349-08-0 |
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Name: | 4(1H)-Pyrimidinone, 5-chloro- (9CI) |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C4H3ClN2O |
Molecular Weight: | 130.534 |
Synonyms: | 5-Chloropyrimidin-4(3H)-one;5-Chloropyrimidin-4-ol; |
Density: | 1.55 g/cm3 |
Melting Point: | 177-179 °C(Solv: water (7732-18-5)) |
Boiling Point: | 233.7 °C at 760 mmHg |
Flash Point: | 95.2 °C |
PSA: | 46.01000 |
LogP: | 0.83560 |
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The 4(3H)-Pyrimidinone,5-chloro-, with the CAS registry number 4349-08-0, is also known as 5-Chloropyrimidin-4-ol. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C4H3ClN2O and molecular weight is 130.53. What's more, its systematic name is 5-Chloropyrimidin-4(3H)-one.
Physical properties of 4(3H)-Pyrimidinone,5-chloro- are: (1)ACD/LogP: -1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.28; (8)ACD/KOC (pH 7.4): 2.27; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 29.98 cm3; (15)Molar Volume: 84 cm3; (16)Polarizability: 11.88×10-24 cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.55 g/cm3; (19)Flash Point: 95.2 °C; (20)Enthalpy of Vaporization: 48.95 kJ/mol; (21)Boiling Point: 233.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0361 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl\C1=C\N=C/NC1=O
(2)InChI: InChI=1/C4H3ClN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
(3)InChIKey: JPSKJAPKTIXPSV-UHFFFAOYAJ