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| CAS No.: | 24964-64-5 |
|---|---|
| Name: | 3-Cyanobenzaldehyde |
| Article Data: | 88 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H5NO |
| Molecular Weight: | 131.134 |
| Synonyms: | Benzaldehyde,m-cyano- (6CI,7CI);Isophthalaldehydonitrile (8CI);3-Formylbenzonitrile;m-Cyanobenzaldehyde; |
| EINECS: | 246-549-1 |
| Density: | 1.15 g/cm3 |
| Melting Point: | 75-78 °C(lit.) |
| Boiling Point: | 210.8 °C at 760 mmHg |
| Flash Point: | 81.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | white to light yellow cryst. powder or chunks |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39-22 |
| PSA: | 40.86000 |
| LogP: | 1.37078 |
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3-(hydroxymethyl)benzonitrile
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; oxygen; 3-chlorobenzoate; cobalt(II) acetate In acetonitrile at 20℃; for 2h; | 98% |
| With fluorosulfonyl fluoride; potassium carbonate; dimethyl sulfoxide at 20℃; for 12h; chemoselective reaction; | 92% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; rac-Ala-OH; iron(II) bromide In 1,4-dioxane for 12h; Reflux; Green chemistry; | 89% |
- 2463-16-3
ethyl 3-cyanobenzoate
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisobutylaluminium hydride; tert-butyl alcohol In tetrahydrofuran; hexane at 0℃; | 97% |
- 153329-04-5
3-(1,3-dioxolan-2-yl)-benzonitrile
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| In(OSO2CF3)3 In acetone at 100℃; for 0.0833333h; microwave irradiation; | 94% |
| With Ti(4+)-exchanged montmorillonite In water; acetone at 60℃; for 6h; | 95 % Chromat. |
- 131497-05-7
3-cyano-N,N-diethylbenzamide
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With zirconocene dichloride; lithium tri-t-butoxyaluminum hydride In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; | 94% |
| Conditions | Yield |
|---|---|
| With dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium; sodium carbonate In 1-methyl-pyrrolidin-2-one at 140℃; for 6h; Inert atmosphere; | 93% |
| With hydrogen tetrachloropalladate; sodium phosphate In N,N-dimethyl-formamide at 120℃; for 8h; Inert atmosphere; | 65 %Spectr. |
| With tri-tert-butyl phosphine; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 15h; Inert atmosphere; | 92 %Chromat. |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 9h; Inert atmosphere; | 92% |
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 9h; Inert atmosphere; | 92 %Chromat. |
- 33192-08-4
4-(methylamino)phenyl thiocyanate
- 87199-16-4
3-Formylphenylboronic acid
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water for 2h; | 91% |
- 64847-76-3
3-(hydroxyimino)methylbenzonitrile
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With zinc(II) nitrate; silica gel for 0.0666667h; deoxymation; Irradiation; | 90% |
- 31418-19-6
2-methyl-3-thiocyanato-1H-indole
- 87199-16-4
3-Formylphenylboronic acid
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water for 2h; | 90% |
- 28188-41-2
3-(bromomethyl)benzonitrile
- 24964-64-5
3-Cyanobenzaldehyde
| Conditions | Yield |
|---|---|
| With pyridine N-oxide; silver(l) oxide In acetonitrile at 50℃; | 84% |
| With chloroform; hexamethylenetetramine Erhitzen des Reaktionsprodukts mit wss. Essigsaeure; | |
| With potassium carbonate; dimethyl sulfoxide at 90℃; Kornblum Aldehyd Synthesis; |
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Specification
The Benzonitrile,3-formyl- with the CAS number 24964-64-5 is also called 3-Cyanobenzaldehyde. Both the systematic name and IUPAC name are 3-formylbenzonitrile. Its molecular formula is C8H5NO. The EINECS registry number is 246-549-1. This chemical belongs to the following product categories: (1)Aromatic Aldehydes & Derivatives (substituted); (2)Benzaldehyde. It can be used for organic synthesis.
The properties of the Benzonitrile,3-formyl- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18 ; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 40.86Å2; (9)Index of Refraction: 1.552; (10)Molar Refractivity: 36.28 cm3; (11)Molar Volume: 113.5 cm3; (12)Polarizability: 14.38×10-24cm3; (13)Surface Tension: 48.9 dyne/cm; (14)Enthalpy of Vaporization: 44.7 kJ/mol; (15)Vapour Pressure: 0.189 mmHg at 25°C.
Preparation: This chemical can be prepared by 3-cyano-benzoic acid. This reaction needs reagent (CH3)2NCH2NpSiH2Ph at temperature of 110-140 °C. The yield is 60%.
Uses: This chemical can prepare 3-(hydroxyimino-methyl)-benzonitrile. This reaction needs reagent natrium carbonate and hydroxylamine hydrochloride.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc(C=O)c1
(2)InChI: InChI=1/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
(3)InChIKey: HGZJJKZPPMFIBU-UHFFFAOYAM