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| CAS No.: | 5305-40-8 |
|---|---|
| Name: | 4,6-Dichloro-5-pyrimidinecarbaldehyde |
| Molecular Structure: | |
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|
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| Formula: | C5H2Cl2N2O |
| Molecular Weight: | 176.99 |
| Synonyms: | 4,6-Dichloro-5-formylpyrimidine;4,6-Dichloropyrimidine-5-carbaldehyde;4,6-Dichloropyrimidine-5-carboxaldehyde;5-Formyl-4,6-dichloropyrimidine; |
| Density: | 1.588 g/cm3 |
| Melting Point: | 70-72 °C |
| Boiling Point: | 286.1 °C at 760mmHg |
| Flash Point: | 126.8 °C |
| Appearance: | White to off-white solid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-43-36/38-22 |
| Safety: | 26-36-36/37 |
| PSA: | 42.85000 |
| LogP: | 1.59590 |
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Specification
The IUPAC name of this chemical is 4,6-dichloropyrimidine-5-carbaldehyde. With the CAS registry number 5305-40-8, it is also named as 5-Pyrimidinecarboxaldehyde, 4,6-dichloro-. The product's categories are Pyrimidine Series; Carbonyl Compounds; Heterocycles; Pyrimidine; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrimidines; Pyrimidines Heterocyclic Building Blocks. It is white to off-white solid.
The other characteristics of 4,6-Dichloro-5-pyrimidinecarbaldehyde can be summarized as: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 42.85 Å2; (7)Index of Refraction: 1.616; (8)Molar Refractivity: 38.97 cm3; (9)Molar Volume: 111.4 cm3; (10)Polarizability: 15.45×10-24 cm3; (11)Surface Tension: 61.7 dyne/cm; (12)Enthalpy of Vaporization: 52.52 kJ/mol; (13)Boiling Point: 286.1 °C at 760 mmHg; (14)Vapour Pressure: 0.00269 mmHg at 25°C; (15)Rotatable Bond Count: 1; (16)Exact Mass: 175.954418; (17)MonoIsotopic Mass: 175.954418; (18)Topological Polar Surface Area: 42.8; (19)Heavy Atom Count: 10; (20)Complexity: 123.
When you are using this chemical, please be cautious about it as the following:
The 4,6-Dichloro-5-pyrimidinecarbaldehyde is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. And it may cause sensitization by skin contact. 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 and gloves.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1c(Cl)ncnc1Cl
2. InChI:InChI=1/C5H2Cl2N2O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H
3. InChIKey:XQSJHQXYQAUDFC-UHFFFAOYAB
4. Std. InChI:InChI=1S/C5H2Cl2N2O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H
5. Std. InChIKey:XQSJHQXYQAUDFC-UHFFFAOYSA-N