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Name |
4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde |
EINECS | N/A |
CAS No. | 1000340-35-1 | Density | 1.83 g/cm3 |
PSA | 45.75000 | LogP | 2.13790 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H5BrN2O | Boiling Point | 416.668 °C at 760 mmHg |
Molecular Weight | 225.0421 | Flash Point | 205.794 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde, 4-bromo-; |
Article Data | 3 |
Systematic name of this chemical is 4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde and its CAS registry number is 1000340-35-1. This chemical is also known as 1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde, 4-bromo-. Its molecular formula is C8H5BrN2O and molecular weight is 225.0421.
Physical properties about the 4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.118; (4)ACD/LogD (pH 7.4): 2.121; (5)ACD/BCF (pH 5.5): 23.907; (6)ACD/BCF (pH 7.4): 24.109; (7)ACD/KOC (pH 5.5): 336.75; (8)ACD/KOC (pH 7.4): 339.59; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.769; (14)Molar Refractivity: 51.063 cm3; (15)Molar Volume: 122.946 cm3; (16)Surface Tension: 73.848 dyne/cm; (17)Density: 1.83 g/cm3; (18)Flash Point: 205.794 °C; (19)Enthalpy of Vaporization: 66.994 kJ/mol; (20)Boiling Point: 416.668 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cnc2c(c1Br)c(c[nH]2)C=O
(2) InChI: InChI=1/C8H5BrN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
(3) InChIKey: GVJOYNDJFISGTG-UHFFFAOYAK