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Cas Database |
| Name |
p-Tolualdehyde |
EINECS | 203-246-9 |
| CAS No. | 104-87-0 | Density | 1.015 g/cm3 |
| PSA | 17.07000 | LogP | 1.80750 |
| Solubility | 0.25 g/L (25 ºC) | Melting Point |
-6 °C |
| Formula | C8H8O | Boiling Point | 204.5 °C at 760 mmHg |
| Molecular Weight | 120.151 | Flash Point | 80 °C |
| Transport Information | N/A | Appearance | clear colorless to pale yellow liquid |
| Safety | 26-36/37/39 | Risk Codes | 22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
para-Toluyl aldehyde;p-Methyl benzaldehyde;4-Methyl benzaldehyde;p-tolualdehyde;4-methylBenzaldehyde;4-Toluicaldehyde;p-Formyltoluene;FEMA No. 3068;4-Toluylaldehyde;4-Methylbenzaldehyde;Benzaldehyde, 4-methyl-;Methylbenzaldehyde information; |
Article Data | 1436 |
p-Tolualdehyde Synthetic route
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide; ferric nitrate In dichloromethane Ambient temperature; further oxidizing agent, further conditions and solvents; | 100% |
| In ethanol at 40℃; for 9h; | 100% |
| With TGSE; sodium hydrogencarbonate; sodium carbonate In water for 1.66667h; Electrochemical reaction; | 100% |
| Conditions | Yield |
|---|---|
| With oxygen; 10-methyl-9-phenylacridin-10-ium perchlorate In chloroform at 24.84℃; for 10h; Oxidation; Pyrolysis; visible light; | 100% |
| With sulfuric acid; 9-mesityl-2,7,10-trimethylacridinium perchlorate; water; oxygen In acetonitrile at 24.84℃; for 1.33333h; Quantum yield; Reagent/catalyst; Irradiation; | 100% |
| With N-hydroxyphthalimide; oxygen; cobalt(II) acetate; acetic acid at 20℃; under 760.051 Torr; chemoselective reaction; | 100% |
- 120445-48-9, 3030-95-3
4-methylbenzaldehyde semicarbazone
- 104-87-0
4-methyl-benzaldehyde
| Conditions | Yield |
|---|---|
| With hydrogenchloride; Tonsil In ethyl acetate for 2h; Heating; | 100% |
| With copper(II) sulfate In tetrahydrofuran; methanol; water for 48h; Heating; | 95% |
| With potassium permanganate; montmorillonite K-10 for 0.25h; | 94% |
| Conditions | Yield |
|---|---|
| With [NO(1+)*18-crown-6*H(NO3)2(1-)]; silica gel In dichloromethane at 20℃; for 0.0833333h; | 100% |
| With sulphated zirconia In acetonitrile at 60℃; for 0.3h; Microwave irradiation; | 100% |
| With Montmorillonite K10 In dichloromethane for 0.333333h; Heating; | 99% |
- 40739-81-9
p-tolualdehyde p-toluenesulfonylhydrazone
- 104-87-0
4-methyl-benzaldehyde
| Conditions | Yield |
|---|---|
| With copper(II) sulfate In tetrahydrofuran; methanol; water for 48h; Heating; | 100% |
| With Cr-MCM-41 zeolite on silica gel for 0.15h; microwave irradiation; | 98% |
| Amberlyst 15 In water; acetone at 80℃; for 24h; | 86% |
| With polymer-supported phenyliodine(III) diacetate; water In dichloromethane at 20℃; for 2h; Oxidation; | 78% |
| Conditions | Yield |
|---|---|
| With copper(II) sulfate In tetrahydrofuran; methanol; water for 6.5h; Heating; | 100% |
| With benzyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.133333h; Heating; | 95% |
| With CuCl*Kieselghur; oxygen In dichloromethane at 20℃; for 0.5h; | 94% |
- 160594-72-9
N,N-diethyl-4-methylselenobenzamide
- 104-87-0
4-methyl-benzaldehyde
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 3h; | 100% |
- 89200-92-0
trimethyl(4-methylbenzyloxy)silane
- 104-87-0
4-methyl-benzaldehyde
| Conditions | Yield |
|---|---|
| With nitrogen dioxide at 20℃; for 0.0833333h; | 100% |
| With phosphomolybdic acid In toluene for 0.166667h; Heating; | 97% |
| With allyltriphenylphopsphonium peroxodisulfate In acetonitrile for 0.25h; Heating; | 96% |
| Conditions | Yield |
|---|---|
| With sodium periodate; C31H29Br2N3Ru*CH2Cl2 In water; ethyl acetate; acetonitrile at 25℃; for 0.5h; Inert atmosphere; Schlenk technique; | 100% |
| With tert.-butylhydroperoxide; manganese(II,III) oxide In acetonitrile at 70℃; for 3h; | 98% |
| With iron(III) trifluoromethanesulfonate; 2-((4R,5R)-1-((4-(tert-butyl)phenyl)sulfonyl)-4,5-diphenylimidazolidin-2-yl)-6-((4R,5R)-1-((4-(tert-butyl)phenyl)sulfonyl)-4,5-diphenylimidazolidin-2-yl)pyridine; oxygen In 1,2-dichloro-ethane at 70℃; under 760.051 Torr; for 6h; Reagent/catalyst; Solvent; Green chemistry; chemoselective reaction; | 96% |
- 1203650-44-5
N-(2-hydroxyl-1-(2-pyridyl)-2-(4-methylphenyl)ethyl)benzenecarbothioamide
A
- 1203650-52-5
bis(3-phenyl-1-imidazo[1,5-a]pyridyl)-4-methylphenylmethane
B
- 104-87-0
4-methyl-benzaldehyde
| Conditions | Yield |
|---|---|
| With pyridine; iodine In tetrahydrofuran at 20℃; for 0.5h; | A 100% B n/a |
p-Tolualdehyde Specification
1. Introduction of p-Tolualdehyde
P-Tolualdehyde is a kind of clear colorless to pale yellow liquid and belongs to the classes of Aromatic Aldehydes & Derivatives (substituted); API Intermediates; Benzaldehyde (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire and heat source. also called . The IUPAC name is 4-methylbenzaldehyde.
2. Properties of p-Tolualdehyde
(1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): 2.1; (3)ACD/LogD (pH 7.4): 2.1; (4)ACD/BCF (pH 5.5): 23.23; (5)ACD/BCF (pH 7.4): 23.23; (6)ACD/KOC (pH 5.5): 330.69; (7)ACD/KOC (pH 7.4): 330.69; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.557; (12)Molar Refractivity: 37.83 cm3; (13)Molar Volume: 117.3 cm3; (14)Polarizability: 14.99 ×10-24cm3; (15)Surface Tension: 37.2 dyne/cm; (16)Density: 1.023 g/cm3; (17)Flash Point: 80 °C; (18)Enthalpy of Vaporization: 44.07 kJ/mol; (19)Boiling Point: 204.5 °C at 760 mmHg; (20)Vapour Pressure: 0.263 mmHg at 25°C.
3. Structure Descriptors of p-Tolualdehyde
(1)SMILES: O=Cc1ccc(C)cc1
(2)InChI: InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
(3)InChIKey: FXLOVSHXALFLKQ-UHFFFAOYAK
4. Toxicity of p-Tolualdehyde
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0533443, |
| mouse | LD50 | oral | 3200mg/kg (3200mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0533443, |
| rat | LC | inhalation | > 2200mg/m3 (2200mg/m3) | National Technical Information Service. Vol. OTS0533443, | |
| rat | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0533443, |
| rat | LD50 | oral | 1600mg/kg (1600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0533443, |
| rat | LD50 | skin | 2500mg/kg (2500mg/kg) | National Technical Information Service. Vol. OTS0538243, |
5. Safety Information of p-Tolualdehyde
Hazard Symbols:
XnRisk Codes:
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Description:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
6. Preparation of p-Tolualdehyde
P-Tolualdehyde may be prepared from the Friedel-Crafts formylation of toluene with carbon monoxide and hydrogen chloride under Gattermann-Koch conditions:
7. Use of p-Tolualdehyde
p-Tolualdehyde can be used as organic synthesis intermediates and essence. And it can react with allyl-trimethyl-silane to get 1-p-tolyl-but-3-en-1-ol. This reaction will need reagent dealuminated zeolite-Y exchanged with rare earth metal and solvent nitromethane. The reaction time is 18 hours at reaction temperature of 80 °C. The yield is about 55.0%.
8. Other details of p-Tolualdehyde
When you are using p-Tolualdehyde, please be cautious about it as the following:
P-Tolualdehyde is harmful if swallowed and irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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