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| CAS No.: | 556-18-3 |
|---|---|
| Name: | 4-Aminobenzaldehyde |
| Article Data: | 232 |
| Molecular Structure: | |
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| Formula: | C7H7NO |
| Molecular Weight: | 121.139 |
| Synonyms: | p-Aminobenzaldehyde;Benzaldehyde, 4-amino-;Benzaldehyde, p-amino-;4-Formylaniline;Benzaldehyde, p-amino- (8CI);p-Formylaniline; |
| EINECS: | 209-115-2 |
| Density: | 1.172 g/cm3 |
| Melting Point: | 77-79 °C |
| Boiling Point: | 278.101 °C at 760 mmHg |
| Flash Point: | 121.991 °C |
| Solubility: | insoluble in water |
| Appearance: | Yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-36 |
| Transport Information: | UN 1307 |
| PSA: | 43.09000 |
| LogP: | 1.66250 |
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| Conditions | Yield |
|---|---|
| With hydrazine hydrate In ethanol; water at 80℃; for 1h; chemoselective reaction; | 100% |
| With NiRh3; hydrogen In ethyl acetate at 20℃; for 12h; Mechanism; Reagent/catalyst; Solvent; chemoselective reaction; | 99% |
| With hydrogen In ethanol; water at 25℃; under 11251.1 Torr; for 6h; chemoselective reaction; | 99% |
| Conditions | Yield |
|---|---|
| With silica-supported Jones reagent In dichloromethane for 0.00269444h; | 100% |
| With aluminum oxide In N,N-dimethyl-formamide at 120℃; for 10h; Inert atmosphere; | 96% |
| With sulfuric acid; dihydrogen peroxide; sodium bromide In 1,4-dioxane; water at 70℃; Flow reactor; Green chemistry; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-nitrobenzyl chloride With potassium sulfate; lead dioxide at 37℃; for 1.5h; Stage #2: With nickel dichloride In cyclohexane at 9 - 56℃; for 5.66667h; Temperature; | 98.8% |
| With sodium sulfide | |
| With sodium disulfide |
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4,4'-diformylazobenzene
- 556-18-3
4-aminobenzaldehyde
| Conditions | Yield |
|---|---|
| With aminomethyl polysterene resin formic acid salt; zinc In methanol at 20℃; for 0.333333h; | 95% |
| With aminomethylpolystyrene-supported formate; palladium on activated charcoal In methanol at 20℃; for 3.5h; | 93% |
| With polystyrene-CH2-NH3(+)HCO2(-); magnesium In methanol at 20℃; for 0.25h; | 92% |
| With zinc In methanol at 25℃; for 0.2h; Inert atmosphere; | 90% |
| With magnesium In methanol at 25℃; for 0.233333h; Inert atmosphere; | 90% |
- 24173-36-2
4-azidobenzaldehyde
- 556-18-3
4-aminobenzaldehyde
| Conditions | Yield |
|---|---|
| With formic acid; tris(2,2'-bipyridyl)ruthenium dichloride; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; Irradiation; chemoselective reaction; | 92% |
| Conditions | Yield |
|---|---|
| With thexylbromoborane dimethyl sulfide complex In carbon disulfide; dichloromethane at -20 - 20℃; for 1h; | 90% |
| With 9-borabicyclo[3.3.1]nonane dimer; lithium dihydrido borata-bicyclo[3.3.0]nonane In tetrahydrofuran for 6h; Ambient temperature; | 79% |
| With 9-borabicyclo[3.3.1]nonane dimer; tert.-butyl lithium 1.) THF, room temp.; 2.) THF, pentane, -20 deg C, 10 min and room temp., 6 h; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide In water at 60℃; for 2.5h; Green chemistry; | 90% |
| With sodium hydroxide In 4-amino-N-hydroxyphthalimide | 62% |
| With hydrogenchloride; 2,3-dicyano-5,6-dichloro-p-benzoquinone In water at 20℃; for 2h; regiospecific reaction; | 62% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; iron In methanol; water for 0.5h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; (2-methylacetatobenzyl)triphenylphosphonium hexabromodipalladate(II) at 60℃; for 5h; | 90% |
| With ammonium hydroxide; trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate In neat (no solvent) at 80℃; for 6h; | 90% |
| With ammonium hydroxide; bis[(2-methylacetatobenzyl)tri(p-tolyl)phosphonium] hexabromodipalladate(II) In neat (no solvent) at 60℃; for 5h; | 88% |
- 87199-17-5
4-formylphenylboronic acid,
- 556-18-3
4-aminobenzaldehyde
| Conditions | Yield |
|---|---|
| With copper(I) oxide; ammonium hydroxide; air In methanol at 20℃; for 18h; | 83% |
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Consensus Reports
Specification
The IUPAC name of 4-Aminobenzaldehyde is 4-aminobenzaldehyde. With the CAS registry number 556-18-3, it is also named as 4-Formylaniline. The product's categories are Fine Chemical & Intermediates; Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde. Besides, it is yellow crystalline powder, which should be stored in sealed and dark place. In addition, its molecular formula is C7H7NO and molecular weight is 121.14.
The other characteristics of this product can be summarized as: (1)EINECS: 209-115-2; (2)ACD/LogP: 0.64; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.636; (5)ACD/LogD (pH 7.4): 0.636; (6)ACD/BCF (pH 5.5): 1.791; (7)ACD/BCF (pH 7.4): 1.792; (8)ACD/KOC (pH 5.5): 52.819; (9)ACD/KOC (pH 7.4): 52.831; (10)#H bond acceptors: 2; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 37.242 cm3; (15)Molar Volume: 103.38 cm3; (16)Surface Tension: 52.418 dyne/cm; (17)Density: 1.172 g/cm3; (18)Flash Point: 121.991 °C; (19)Melting Point: 77-79 °C; (20)Enthalpy of Vaporization: 51.67 kJ/mol; (21)Boiling Point: 278.101 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C.
Preparation of 4-Aminobenzaldehyde: this chemical can be prepared by the oxidation and deoxidation of p-Nitrotoluene. Frist, please add 65% Ethanol and p-Nitrotoluene to the solution of Sodium polysulfide. The reaction will occur at temperature of 80-86 °C for 1.5 hours. Then retrieve Ethanol, and remove p-Amino toluene by steam distillation. Afterwards, please use Benzene to extract the reaction liquid. At last, you will obtain the product after steam distillation, cooling, filtration and drying.
Uses of 4-Aminobenzaldehyde: this chemical can be used as intermediate of pharmaceutical and dye. It is also used in organic synthesis. Additionally, it can react with Carbonyl dichloride to get 4-Formylphenyl isocyanate.
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This reaction needs Toluene and Ethyl acηte at room temperature for 0.5 hour. The yield is 72 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1C=O)N
(2)InChI: InChI=1/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
(3)InChIKey: VATYWCRQDJIRAI-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
(5)Std. InChIKey: VATYWCRQDJIRAI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 912mg/kg (912mg/kg) | BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 6, Pg. 348, 1947. |