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Cas Database |
| Name |
5-Bromoindazole |
EINECS | N/A |
| CAS No. | 53857-57-1 | Density | 1.771 g/cm3 |
| PSA | 28.68000 | LogP | 2.32540 |
| Solubility | N/A | Melting Point |
131-135 °C(lit.) |
| Formula | C7H5BrN2 | Boiling Point | 333.821 °C at 760 mmHg |
| Molecular Weight | 197.034 | Flash Point | 155.69 °C |
| Transport Information | UN 2811 6.1/PG 3 | Appearance | N/A |
| Safety | 26-36-36/37/39-22-39 | Risk Codes | 25-36/37/38-22-41 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  T
|
| Synonyms |
5-Bromo-1H-indazole;1H-Indazole, 5-bromo-; |
Article Data | 45 |
5-Bromoindazole Synthetic route
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In dimethyl sulfoxide for 1.5h; Ambient temperature; | 98% |
- 93777-26-5
5-bromo-2-fluorobenzaldehyde
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With hydrazine hydrate at 100℃; for 12h; | 96% |
| With hydrazine at 100℃; | 50% |
| With hydrazine hydrate In 1,2-dimethoxyethane for 15h; Heating; | 45% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide; potassium acetate; acetic anhydride In n-heptane; chloroform; water; ethyl acetate | 94% |
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; Cu(dq)((rac)-2,2′-bis(diphenylphosphino)-1,1′-binaphthalene)BF4; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 24h; Inert atmosphere; Irradiation; | 89% |
- 40598-76-3
3,5-dibromoindazole
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With methanol; magnesium at 20℃; chemoselective reaction; | 84% |
| With phosphorus; hydrogen iodide at 110℃; |
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl acetamide at 60℃; for 2h; Inert atmosphere; | 82% |
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether; potassium acetate In chloroform at 20℃; for 2h; | 80% |
| With potassium acetate; 18-crown-6 ether In chloroform at 20℃; for 2h; | 65% |
| With 18-crown-6 ether; potassium acetate In chloroform at 20℃; | 60% |
- 583-75-5
4-Bromo-2-methylaniline
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With acetic acid; sodium nitrite In water at 20℃; for 5h; | 61% |
| Stage #1: 4-Bromo-2-methylaniline With acetic anhydride In chloroform at 0 - 40℃; for 1h; Stage #2: With potassium acetate; isopentyl nitrite In chloroform for 18h; Heating / reflux; Stage #3: With hydrogenchloride In water at 50℃; for 2h; | 60% |
| Stage #1: 4-Bromo-2-methylaniline With tetrafluoroboric acid; sodium nitrite In water at 0℃; Stage #2: With 18-crown-6 ether; potassium acetate In chloroform at 20℃; Further stages.; | |
| Multi-step reaction with 2 steps 1.1: water / 0.25 h / 20 °C 1.2: 0 - 5 °C 2.1: 18-crown-6 ether; potassium acetate / chloroform / 2 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium acetate / toluene / 0.67 h / 85 °C 2: toluene / 4.25 h / 65 °C View Scheme |
- 61272-71-7
3-amino-5-bromo-1H-indazole
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| With nitrous acid isobutyl ester; hypophosphorous acid In ethanol; water at 0 - 20℃; for 3h; | 40% |
- 1077-94-7
5-bromobenzopyrazole-3-carboxylic acid
- 53857-57-1
5-bromo-1H-indazole
| Conditions | Yield |
|---|---|
| at 320℃; |
5-Bromoindazole Chemical Properties
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IUPAC Name: 5-Bromo-1H-indazole
Molecular Formula: C7H5BrN2
Molecular Weight: 197.03 g/mol
Canonical SMILES: C1=CC2=C(C=C1Br)C=NN2
InChI: InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
Mol File: 53857-57-1.mol
Product Categories: pharmacetical; Halides;Fused Ring Systems; Halogenated Heterocycles; Heterocyclic Building Blocks; Indazoles; Building Blocks; Indazole
XLogP3: 2.9
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 0
Tautomer Count: 2
Exact Mass: 195.963611
MonoIsotopic Mass: 195.963611
Topological Polar Surface Area: 28.7
Heavy Atom Count: 10
Complexity: 129
Index of Refraction: 1.727
Molar Refractivity: 44.3 cm3
Molar Volume: 111.2 cm3
Polarizability: 17.56×10-24 cm3
Surface Tension: 64.4 dyne/cm
Density: 1.77 g/cm3
Flash Point: 155.7 °C
Enthalpy of Vaporization: 55.39 kJ/mol
Boiling Point: 333.8 °C at 760 mmHg
Melting Point: 131-135 °C(lit.)
Vapour Pressure of 5-Bromoindazole (CAS NO.53857-57-1): 0.000258 mmHg at 25 °C
5-Bromoindazole Safety Profile
Hazard Codes: 
T,
Xn
Risk Statements: 25-36/37/38-22-41
R25: Toxic if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
R22: Harmful if swallowed.
R41: Risk of serious damage to the eyes.
Safety Statements: 26-36-36/37/39-22-39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S22: Do not breathe dust.
S39: Wear eye / face protection.
WGK Germany: 3
Hazard Note of 5-Bromoindazole (CAS NO.53857-57-1): Harmful
5-Bromoindazole Specification
5-Bromoindazole (CAS NO.), its Synonyms are 5-Bromo-1H-indazole ; 4-Bromoimidazole ; 5-Bromo-1H-indazole 97% ; 5-Bromo-1H-indazole ,98% .
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