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| CAS No.: | 22536-63-6 |
|---|---|
| Name: | 2-CHLORO-4-METHOXYPYRIMIDINE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C5H5ClN2O |
| Molecular Weight: | 144.56 |
| Synonyms: | 2-CHLORO-4-METHOXYPYRIMIDINE;Pyrimidine, 2-chloro-4-methoxy- (6CI,8CI,9CI);2-Chloro-6-methoxypyrimidine;2-Chloro-4-methoxy-1,2-diazine |
| Density: | 1.293 g/cm3 |
| Melting Point: | 54-57 °C(lit.) |
| Boiling Point: | 268.752 °C at 760 mmHg |
| Flash Point: | 116.337 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 35.01000 |
| LogP: | 1.13860 |
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Specification
The IUPAC name of this chemical is 2-chloro-4-methoxypyrimidine. With the CAS registry number 22536-63-6, it is also named as Pyrimidine, 2-chloro-4-methoxy-. The product's categories are Pyrimidine; Pharmacetical; Halides; Pyrazines, Pyrimidines & Pyridazines; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrimidines Heterocyclic Building Blocks. Additionally, it is white powder which should be stored in the cool and dry place. And people should ensure that the workplace has well-ventilated equipment.
The other characteristics of 2-Chloro-4-methoxypyrimidine can be summarized as: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.804; (4)ACD/LogD (pH 7.4): 0.804; (5)ACD/BCF (pH 5.5): 2.406; (6)ACD/BCF (pH 7.4): 2.406; (7)ACD/KOC (pH 5.5): 65.242; (8)ACD/KOC (pH 7.4): 65.242; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.01 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 34.009 cm3; (15)Molar Volume: 111.834 cm3; (16)Polarizability: 13.482×10-24 cm3; (17)Surface Tension: 44.048 dyne/cm; (18)Density: 1.293 g/cm3; (19)Flash Point: 116.337 °C; (20)Enthalpy of Vaporization: 48.643 kJ/mol; (21)Boiling Point: 268.752 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:COc1ccnc(n1)Cl
2. InChI:InChI=1/C5H5ClN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
3. InChIKey:BDXYNMVQMBCTDB-UHFFFAOYAW
4. Std. InChI:InChI=1S/C5H5ClN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
5. Std. InChIKey:BDXYNMVQMBCTDB-UHFFFAOYSA-N