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CAS No.: | 920966-02-5 |
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Name: | 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile, 4-chloro- |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H4ClN3 |
Molecular Weight: | 177.593 |
Synonyms: | 4-Chloro-1H-pyrrolo[3,2-e]pyridine-5-carbonitrile; |
Density: | 1.5 g/cm3 |
Hazard Symbols: | T |
Risk Codes: | 25 |
Safety: | 45 |
PSA: | 52.47000 |
LogP: | 2.08798 |
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The 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile, 4-chloro-, with its CAS registry number 920966-02-5, has its systematic name of 4-chloro-1H-pyrrolo[3,2-e]pyridine-5-carbonitrile. With its molecular formula of C8H4ClN3, it should be kept in the cool, dry and well-ventilated place..
Physical properties of 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile, 4-chloro-: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 52.47 Å2; (9)Index of Refraction: 1.696; (10)Molar Refractivity: 45.42 cm3; (11)Molar Volume: 118 cm3; (12)Polarizability: 18×10-24cm3; (13)Surface Tension: 79.1 dyne/cm; (14)Density: 1.5 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES:Clc1c(cnc2nccc12)C#N
(2)InChI:InChI=1/C8H4ClN3/c9-7-5(3-10)4-12-8-6(7)1-2-11-8/h1-2,4H,(H,11,12)
(3)InChIKey:ULYGKPKPBWOTFQ-UHFFFAOYAL