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| CAS No.: | 619-65-8 |
|---|---|
| Name: | 4-Cyanobenzoic acid |
| Article Data: | 249 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H5NO2 |
| Molecular Weight: | 147.133 |
| Synonyms: | Benzoicacid, p-cyano- (6CI,7CI,8CI);4-Carboxybenzonitrile;NSC6306;p-Carboxybenzonitrile;p-Cyanobenzoic acid; |
| EINECS: | 210-606-9 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 219-221 °C (dec.)(lit.) |
| Boiling Point: | 341 °C at 760 mmHg |
| Flash Point: | 160 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-22 |
| Transport Information: | UN 3276 |
| PSA: | 61.09000 |
| LogP: | 1.25648 |
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| Conditions | Yield |
|---|---|
| With phosphate-buffered silica gel supported KMnO4 In cyclohexane at 65℃; | 100% |
| With selenium(IV) oxide; dihydrogen peroxide In tetrahydrofuran for 5h; Heating; | 99% |
| With copper acetylacetonate; oxygen; sodium hydroxide; 1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene In water at 50℃; under 760.051 Torr; for 12h; Sealed tube; | 99% |
| Conditions | Yield |
|---|---|
| With nickel dibromide In 1-methyl-pyrrolidin-2-one at 200℃; under 10343 Torr; for 0.166667h; microwave irradiation; | 99% |
| Conditions | Yield |
|---|---|
| With silica-supported Jones reagent In dichloromethane for 0.035h; | 99% |
| With Oxone In water; acetonitrile for 13h; Reflux; | 99% |
| With Oxone; 3,3'-diiodo-2,2',6,6'-tetramethoxy-4,4'-biphenyldicarboxylic acid In nitromethane; water at 50℃; for 10h; | 97% |
| Conditions | Yield |
|---|---|
| With sodium azide; trifluorormethanesulfonic acid In acetonitrile at 20℃; for 0.0333333h; Schmidt reaction; chemoselective reaction; | 99% |
| With hydroxylamine hydrochloride; 2,4,6-triphenylpyrylium tetrafluoroborate In acetonitrile at 40℃; under 750.075 Torr; for 24h; Molecular sieve; Irradiation; Inert atmosphere; | 80% |
| Multi-step reaction with 2 steps 1: 83 percent / methanol 2: 94 percent / poly(bis-9,10-anthracenyl)diselenide; aq. H2O2 / 2-methyl-propan-2-ol / 4 h / 55 °C View Scheme |
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 99% |
| Stage #1: 4-cyanobenzoic acid methyl ester With ethanol for 0.5h; Stage #2: With sodium hydroxide at 25℃; for 2h; | 98.1% |
| With iron(III) sulfate; water In toluene at 110℃; for 4h; Ionic liquid; | 94% |
| With iron(III) chloride hexahydrate In glycerol at 70℃; for 14h; | 85% |
| Conditions | Yield |
|---|---|
| With Palladium Nanoparticles with two shape-persistent covalent cages CC1' In N,N-dimethyl-formamide at 140℃; for 15h; Reagent/catalyst; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With [Pd(cinnamyl)Cl]2; N-ethyl-N,N-diisopropylamine; XPhos In butan-1-ol at 100℃; for 2h; Inert atmosphere; | 99% |
- 619-65-8
4-cyanobenzoic Acid
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 0.5h; | 99% |
| Conditions | Yield |
|---|---|
| With potassium carbonate; palladium diacetate In water; N,N-dimethyl-formamide at 25℃; under 760 Torr; for 1.5h; | 98% |
| With water; potassium carbonate In acetonitrile at 100℃; under 3750.38 Torr; for 0.0161111h; | 81% |
| With water; caesium carbonate at 95℃; under 760.051 Torr; for 20h; Microwave irradiation; Sealed tube; | 53% |
| Conditions | Yield |
|---|---|
| In 1-methyl-pyrrolidin-2-one; water at 200℃; under 10343 Torr; for 0.166667h; microwave irradiation; | 98% |
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Specification
The 4-Cyanobenzoic acid is an organic compound with the formula C8H5NO2. The IUPAC name of this chemical is 4-cyanobenzoic acid. With the CAS registry number 619-65-8, it is also named as Benzoic acid, 4-cyano-. The product's categories are Carboxylicacid; Acids and Derivatives; Boron, Nitrile, Thio,& TM-Cpds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organic Acids; Absolute Configuration Determination (Exciton Chirality CD Method); Analytical Chemistry; Benzonitriles (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Enantiomer Excess & Absolute Configuration Determination; Exciton Chirality CD Method (for Hydroxyl Groups); Functional Materials. Besides, it is a white powder, which should be stored in a closed cool and dry place. It is used as intermediates in organic synthesis.
Physical properties about 4-Cyanobenzoic acid are: (1)ACD/LogP: 1.56; (2)ACD/LogD (pH 5.5): -0.38; (3)ACD/LogD (pH 7.4): -1.51; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.95; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 50.09 Å2; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 37.59 cm3; (14)Molar Volume: 111 cm3; (15)Polarizability: 14.9×10-24cm3; (16)Surface Tension: 63.5 dyne/cm; (17)Density: 1.32 g/cm3; (18)Flash Point: 160 °C; (19)Enthalpy of Vaporization: 61.7 kJ/mol; (20)Boiling Point: 341 °C at 760 mmHg; (21)Vapour Pressure: 3.19E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-methyl-benzonitrile. This reaction will need reagent CrO3, H2SO4 and acetic acid.
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Uses of 4-Cyanobenzoic acid: it can be used to produce 4-iodo-benzonitrile by heating. It will need reagent iodosobenzene diacetate, iodine and solvent CCl4 with reaction time of 24 hours. The yield is about 55%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(C(=O)O)cc1
(2)InChI: InChI=1/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
(3)InChIKey: ADCUEPOHPCPMCE-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
(5)Std. InChIKey: ADCUEPOHPCPMCE-UHFFFAOYSA-N