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| CAS No.: | 1753-50-0 |
|---|---|
| Name: | 5-Pyrimidinecarbonitrile, 2-chloro- (7CI,8CI) |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C5H2ClN3 |
| Molecular Weight: | 139.544 |
| Synonyms: | 5-Pyrimidinecarbonitrile, 2-chloro-; |
| Density: | 1.438 g/cm3 |
| Melting Point: | 130-132 °C |
| Boiling Point: | 331.279 °C at 760 mmHg |
| Flash Point: | 154.152 °C |
| PSA: | 49.57000 |
| LogP: | 1.00168 |
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Specification
The 2-Chloro-5-pyrimidinecarbonitrile, with the cas registry number 1753-50-0, is also called 5-Pyrimidinecarbonitrile, 2-chloro-. Its product category belongs to Pyrimidine, and the molecular fomula of the chemical is C5H2ClN3.
The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 18.47; (5)ACD/KOC (pH 7.4): 18.47; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 49.57 Å2; (10)Index of Refraction: 1.568; (11)Molar Refractivity: 31.74 cm3; (12)Molar Volume: 97 cm3; (13)Polarizability: 12.58×10-24cm3; (14)Surface Tension: 70.6 dyne/cm; (15)Density: 1.43 g/cm3; (16)Flash Point: 154.2 °C; (17)Enthalpy of Vaporization: 57.39 kJ/mol; (18)Boiling Point: 331.3 °C at 760 mmHg; (19)Vapour Pressure: 0.000157 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cnc(Cl)nc1
(2)InChI: InChI=1/C5H2ClN3/c6-5-8-2-4(1-7)3-9-5/h2-3H
(3)InChIKey: FXQSUQZXESNFNH-UHFFFAOYAP