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| CAS No.: | 113118-82-4 |
|---|---|
| Name: | 5-CHLORO-PYRIDINE-3-CARBALDEHYDE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C6H4ClNO |
| Molecular Weight: | 141.557 |
| Synonyms: | 3-Chloro-5-formylpyridine;5-Chloro-3-pyridinecarbaldehyde;5-Chloro-3-pyridinecarboxaldehyde;5-Chloronicotinaldehyde; |
| EINECS: | 1312995-182-4 |
| Density: | 1.332 g/cm3 |
| Melting Point: | 70-71°C |
| Boiling Point: | 226.026 °C at 760 mmHg |
| Flash Point: | 90.498 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 26-36/37 |
| PSA: | 29.96000 |
| LogP: | 1.54750 |
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Specification
This chemical is called 5-Chloropyridine-3-carbaldehyde, and it can also be named as 3-pyridinecarboxaldehyde, 5-chloro-. With the molecular formula of C6H4ClNO, its molecular weight is 141.55. The CAS registry number of this chemical is 113118-82-4, and its product categories are Pyridine; Pharmacetical; Building Blocks.
Other characteristics of the 5-Chloropyridine-3-carbaldehyde can be summarised as followings: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 85; (8)ACD/KOC (pH 7.4): 85; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 35.992 cm3; (15)Molar Volume: 106.274 cm3; (16)Polarizability: 14.268×10-24cm3; (17)Surface Tension: 49.824 dyne/cm; (18)Density: 1.332 g/cm3; (19)Flash Point: 90.498 °C; (20)Enthalpy of Vaporization: 46.256 kJ/mol; (21)Boiling Point: 226.026 °C at 760 mmHg; (22)Vapour Pressure: 0.084 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1cncc(Cl)c1
2.InChI: InChI=1/C6H4ClNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
3.InChIKey: BCELHNLIYYAOLV-UHFFFAOYAI
4.Std. InChI: InChI=1S/C6H4ClNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
5.Std. InChIKey: BCELHNLIYYAOLV-UHFFFAOYSA-N