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| CAS No.: | 893423-62-6 |
|---|---|
| Name: | N-[2-Chloro-3-formyl-4-pyridinyl]carbamic acid tert-butyl ester |
| Molecular Structure: | |
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| Formula: | C11H13ClN2O3 |
| Molecular Weight: | 256.689 |
| Synonyms: | carbamic acid, N-(2-chloro-3-formyl-4-pyridinyl)-, 1,1-dimethylethyl ester; |
| Density: | 1.314 g/cm3 |
| Boiling Point: | 332.332 °C at 760 mmHg |
| Flash Point: | 154.789 °C |
| PSA: | 68.29000 |
| LogP: | 2.96750 |
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- Total:35 Page 1 of 1 1
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Specification
The tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate, with the CAS registry number 893423-62-6, is also known as Carbamic acid, N-(2-chloro-3-formyl-4-pyridinyl)-, 1,1-dimethylethyl ester. This chemical's molecular formula is C11H13ClN2O3 and molecular weight is 257.00. What's more, its systematic name is called 2-Methyl-2-propanyl (2-chloro-3-formyl-4-pyridinyl)carbamate.
Physical properties about tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate are: (1)ACD/LogP: 4.189; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.19; (5)ACD/BCF (pH 5.5): 898.03; (6)ACD/BCF (pH 7.4): 897.93; (7)ACD/KOC (pH 5.5): 4524.43; (8)ACD/KOC (pH 7.4): 4523.96; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.29 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 65.873 cm3; (15)Molar Volume: 195.287 cm3; (16)Polarizability: 26.114×10-24cm3; (17)Surface Tension: 50.35 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 154.789 °C; (20)Enthalpy of Vaporization: 57.509 kJ/mol; (21)Boiling Point: 332.332 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)Nc1ccnc(c1C=O)Cl
(2) InChI: InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-8-4-5-13-9(12)7(8)6-15/h4-6H,1-3H3,(H,13,14,16)
(3) InChIKey: YNHFPXDHWTUUCL-UHFFFAOYSA-N