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Cas Database |
| Name |
2-Bromo-4-cyanophenol |
EINECS | 219-022-9 |
| CAS No. | 2315-86-8 | Density | 1.79 g/cm3 |
| PSA | 44.02000 | LogP | 2.02638 |
| Solubility | N/A | Melting Point |
155-159 °C(lit.) |
| Formula | C7H4BrNO | Boiling Point | 271.1 °C at 760 mmHg |
| Molecular Weight | 198.019 | Flash Point | 117.8 °C |
| Transport Information | N/A | Appearance | brown crystals or needles |
| Safety | 36/37 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
2-Bromo-4-cyanophenol;3-Bromo-4-hydroxybenzonitrile; |
Article Data | 25 |
2-Bromo-4-cyanophenol Synthetic route
| Conditions | Yield |
|---|---|
| With HCl·DMPU; hydroxylamine hydrochloride In acetonitrile at 60℃; | 95% |
| With formic acid; hydroxylamine hydrochloride; sodium formate at 105 - 110℃; for 5h; | 70% |
| Stage #1: 3-bromo-4-hydroxybenzylaldehyde With formic acid In water for 0.25h; Stage #2: With hydroxylamine hydrochloride; sodium formate at 105 - 110℃; for 5h; | 70% |
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride / dimethyl sulfoxide / 90 °C 2: hydroxylamine hydrochloride; dimethyl sulfoxide / 90 °C View Scheme | |
| With hydroxylamine hydrochloride In dimethyl sulfoxide at 90℃; for 2h; |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; trifluorormethanesulfonic acid In acetonitrile | 94% |
| With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide at 20℃; for 0.5h; | 93% |
| With N-Bromosuccinimide; trifluorormethanesulfonic acid at -15 - 10℃; | 93% |
- 1428637-13-1
C8H8BrNO2
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With [Ru(η6-p-cymene)Cl2]2; diphenyl acetylene In isopropyl alcohol at 100℃; for 16h; Inert atmosphere; regioselective reaction; | 93% |
- 938300-85-7
3-bromo-4-hydroxybenzaldehyde oxime
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; Triphenylphosphine oxide In chloroform at 20℃; for 1h; | 85% |
| With hydroxylamine hydrochloride; dimethyl sulfoxide at 90℃; |
- 78338-69-9
2-bromo-4-cyanophenyl acetate
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With tetrafluoroboric acid diethyl ether; N-Bromosuccinimide In acetonitrile for 24h; Product distribution; Ambient temperature; other acids; bromination of phenols and anisoles with NBS in the presence or absence of strong acids; | |
| With tetrafluoroboric acid diethyl ether; N-Bromosuccinimide In acetonitrile for 24h; Ambient temperature; Yield given. Yields of byproduct given; | |
| With chloroform; bromine | |
| With N-Bromosuccinimide In acetonitrile for 5.5h; Ambient temperature; |
| Conditions | Yield |
|---|---|
| With paraffinic wax films; 10percentw Synperonic Reagent/catalyst; Irradiation; |
- 1689-84-5
Bromoxynil
A
- 17345-61-8
3,4-dihydroxybenzonitrile
B
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
C
- 767-00-0
4-cyanophenol
| Conditions | Yield |
|---|---|
| With water Irradiation; |
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
- 86864-60-0
2-(tert-butyldimethylsilyloxy)ethyl bromide
- 325147-51-1
2-(2-bromo-4-cyanophenoxy)-1-(tert-butyldimethylsiloxy)-ethane
| Conditions | Yield |
|---|---|
| With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 70℃; | 100% |
| With potassium carbonate; potassium iodide In acetonitrile at 80℃; for 16h; | 94% |
| With potassium carbonate; potassium iodide In acetonitrile at 80℃; for 16h; |
- 5292-43-3
bromoacetic acid tert-butyl ester
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
- 1240286-84-3
tert-butyl (2-bromo-4-cyanophenoxy)acetate
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-4-hydroxybenzonitrile With potassium carbonate In acetone for 0.166667h; Stage #2: bromoacetic acid tert-butyl ester In acetone at 65℃; for 18h; Product distribution / selectivity; | 100% |
| With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 12h; | |
| Stage #1: 3-bromo-4-hydroxybenzonitrile With potassium carbonate In acetone for 0.166667h; Stage #2: bromoacetic acid tert-butyl ester In acetone at 65℃; for 18h; |
2-Bromo-4-cyanophenol Specification
The Benzonitrile,3-bromo-4-hydroxy- with the CAS number 2315-86-8 is also called 2-Bromo-4-cyanophenol. Both the systematic name and IUPAC name are 3-bromo-4-hydroxybenzonitrile. Its molecular formula is C7H4BrNO. The EINECS registry number is 219-022-9. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)Bromine Compounds; (4)Nitriles; (5)Phenols; (6)C6 to C7; (7)Cyanides/Nitriles; (8)Nitrogen Compounds.
The properties of the Benzonitrile,3-bromo-4-hydroxy- are: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 28.46; (6)ACD/BCF (pH 7.4): 2.46; (7)ACD/KOC (pH 5.5): 366.83; (8)ACD/KOC (pH 7.4): 31.67; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 40.57 cm3; (15)Molar Volume: 110.3 cm3; (16)Polarizability: 16.08×10-24cm3; (17)Surface Tension: 69.9 dyne/cm; (18)Enthalpy of Vaporization: 52.98 kJ/mol; (19)Vapour Pressure: 0.00396 mmHg at 25°C.
Uses: This chemical can react with 1-chloromethoxy-2-methoxy-ethane to prepare 3-bromo-4-(2-methoxy-ethoxymethoxy)-benzonitrile. This reaction needs reagent NaH and solvent pyridine. The yield is 92%. The type of this reaction is alkylation.
While using this chemical, you should be very cautious. This chemical is harmful if swallowed. Therefore, you should take the following instructions. You should wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C#N)ccc1O
(2)InChI: InChI=1/C7H4BrNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
(3)InChIKey: HLHNOIAOWQFNGW-UHFFFAOYAB
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