CAS No.100-10-7,4-Dimethylaminobenzaldehyde Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	100-10-7
Name:	4-Dimethylaminobenzaldehyde
Article Data:	274

Formula:	C₉H₁₁NO
Molecular Weight:	149.192
Synonyms:	p-Dimethylaminobenzaldehyde;Benzaldehyde,p-(dimethylamino)- (8CI);4-(Dimethylamino)benzaldehyde;4-(Dimethylamino)benzenecarbonal;4-(N,N-Dimethylamino)benzaldehyde;4-Formyl-N,N-dimethylaniline;Erlich reagent;N,N-Dimethyl-4-aminobenzaldehyde;N,N-Dimethyl-4-formylaniline;N,N-Dimethyl-p-aminobenzaldehyde;NSC 5517;p-(Dimethylamino)benzaldehyde;p-(N,N-Dimethylamino)benzaldehyde;p-DAB;p-Formyl-N,N-dimethylaniline;p-Formyldimethylaniline;Benzaldehyde,4-(dimethylamino)-;
EINECS:	202-819-0
Density:	1.072 g/cm³
Melting Point:	72-75 °C(lit.)
Boiling Point:	266.5 °C at 760 mmHg
Flash Point:	103.3 °C
Solubility:	0.3 g/L (20 °C) in water
Appearance:	White to off white crystalline powder
Hazard Symbols:	C,Xn,Xi
Risk Codes:	36/37/38-52/53-22-67-41-37/38-10-66-37-34-20-20/21/22
Safety:	7-16-24/25-26-61-45-39-36/37/39-36
Transport Information:	UN 2920 8/PG 2
PSA:	20.31000
LogP:	1.56510

Synthetic route

: Sodium; 6-{[1-(4-dimethylamino-phenyl)-meth-(E)-ylidene]-amino}-hexanoate

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With hydrogenchloride for 0.0416667h; Product distribution; Ambient temperature; pH = 4-6, regeneration of aldehyde;	100%

: 459-57-4
4-fluorobenzaldehyde

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With PdCl(2-HO-C6H4-CH(Ph)-NH-(CH2)3-SeC6H5); potassium carbonate; phenylboronic acid In water Heating;	100%

: 1703-46-4
N,N-dimethyl-4-hydroxymethylaniline

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With silica-supported Jones reagent In dichloromethane for 0.00269444h;	99.3%
With potassium carbonate In water at 90℃; for 3h;	99%
With potassium hydroxide In toluene at 110℃; for 4h; Catalytic behavior;	99%

: 24588-75-8
4-(N,N'-dimethylamino)phenyl-1,3-dithiane

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With bis-[(trifluoroacetoxy)iodo]benzene In methanol; water for 0.166667h; Ambient temperature;	99%
With silica gel In neat (no solvent) at 20℃; for 0.0583333h;	90%

: 4-(1,3-dioxolan-2-yl)phenyl trifluoromethanesulfonate

: 124-40-3
dimethyl amine

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
Stage #1: 4-(1,3-dioxolan-2-yl)phenyl trifluoromethanesulfonate With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos In tetrahydrofuran at 80℃; for 0.0833333h; Buchwald-Hartwig Coupling; Inert atmosphere; Sealed tube; Stage #2: dimethyl amine In tetrahydrofuran at 80℃; for 16h; Buchwald-Hartwig Coupling; Inert atmosphere; Sealed tube;	99%

: 2929-84-2, 37961-71-0, 77145-76-7
4-dimethylaminobenzaldehyde oxime

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With toluene-4-sulfonic acid at 20℃; for 0.0166667h; neat (no solvent);	97%
With water; Dess-Martin periodane In dichloromethane at 5℃; for 0.333333h;	92%
With dihydrogen peroxide; tripropylammonium fluorochromate (VI) In acetone at -10℃; for 0.166667h;	90%

: 201230-82-2
carbon monoxide

: 586-77-6
4-bromo-N,N-dimethylaniline

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With N,N,N,N,-tetramethylethylenediamine; hydrogen; palladium diacetate; propyl di-tert-butylphosphinite In toluene at 100℃; under 3750.38 Torr; for 20h; Inert atmosphere;	95%
With Cr(CO)3; hydrogen; triethylamine; triphenylphosphine; bis-triphenylphosphine-palladium(II) chloride In toluene at 130℃;	35%
With 4-methoxy-N'-tetramethylethylenediamine; hydrogen; catacxium A; palladium diacetate In toluene at 100℃; under 3750.3 Torr; for 16h;	98 % Chromat.
With N,N,N,N,-tetramethylethylenediamine; hydrogen; catacxium A; palladium diacetate In toluene at 100℃; under 3750.38 Torr; for 16h;	98 % Chromat.
With N,N,N,N,-tetramethylethylenediamine; hydrogen; palladium diacetate; catacxium A In toluene at 20 - 100℃; under 3750.38 Torr; Autoclave;	99 %Chromat.

: 86459-85-0
4-(N,N-dimethylamino)benzaldehyde dimethyl acetal

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With iron(III) p-toluenesulfonate hexahydrate In water at 20℃; for 0.75h;	94%
bismuth(III) iodide In water at 20℃; for 2h;	85%
With copper(II) sulfate; sodium iodide In acetone at 20℃; for 3h;	82%

: 92310-70-8
4-formylphenyl N,N-dimethylcarbamate

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)nickel (0) In toluene at 160℃; for 14h; Inert atmosphere; Sealed tube; Glovebox;	93%

: 31362-12-6
p-(1,3-dithiolan-2-yl)-N,N-dimethylaniline

: 100-10-7
4-dimethylamino-benzaldehyde

Conditions

Conditions	Yield
With silica gel In neat (no solvent) at 20℃; for 0.0666667h;	92%
With boron trifluoride diethyl etherate; water; mercury(II) oxide In tetrahydrofuran for 1h; Ambient temperature;	90%
With Oxone; potassium bromide In water; acetonitrile at 20℃; for 0.333333h;	82%

Raw Materials

141-52-6

586-77-6

Downstream Products

117-92-0

81157-19-9

459-57-4

304-16-5

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-Dimethylaminobenzaldehyde is also known as Benzaldehyde,4-(dimethylamino)-. The IUPAC name is 4-(Dimethylamino)benzaldehyde. It belongs to product categories of Intermediates of Dyes and Pigments; Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Exciton Chirality CD Method (for Primary Amino Groups); Absolute Configuration Determination (Exciton Chirality CD Method); Analytical Chemistry; Enantiomer Excess & Absolute Configuration Determination. This chemical is a white to off white crystalline powder and soluble in alcohol, ether, acetone, chloroform and acetic acid, slightly soluble in water. What's more, it should be sealed in ventilated and cool place away from fire, heat, oxidants, alkali without air.

Physical properties about 4-Dimethylaminobenzaldehyde are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.98; (6)ACD/BCF (pH 7.4): 13.98; (7)ACD/KOC (pH 5.5): 229.91; (8)ACD/KOC (pH 7.4): 229.95; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.595; (12)Molar Refractivity: 47.31 cm³; (13)Molar Volume: 139 cm³; (14)Surface Tension: 42.1 dyne/cm; (15)Density: 1.072 g/cm³; (16)Flash Point: 103.3 °C; (17)Enthalpy of Vaporization: 50.45 kJ/mol; (18)Boiling Point: 266.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00861 mmHg at 25 °C.

Preparation of 4-Dimethylaminobenzaldehyde: 4-Dimethylaminobenzaldehyde is prepared by reaction of 4-bromo-N,N-dimethyl-aniline with carbon monoxide. This reaction needs reagents Cr(CO)₃, PPh₃, Et₃N, H₂, catalyst Pd(PPh₃)₂Cl₂ and solvent toluene at the temperature of 130 °C. The yield is about 35%.

Uses of 4-Dimethylaminobenzaldehyde: 4-Dimethylaminobenzaldehyde is used as a dye intermediate. Besides, it can be used as a reagent for determining urinary choline, indole, alkaloids and also can be used as chromatography reagent. Furthermore, it is used to produce 4-dimethylamino-benzoic acid 4-dimethylamino-benzyl ester. The reaction occurs with reagents Na, biphenyl and solvents benzene, hexane with other condition of heating for 12 hours. The yield is about 86%.

4-Dimethylaminobenzaldehyde is used to produce 4-dimethylamino-benzoic acid 4-dimethylamino-benzyl ester.

When you are using 4-Dimethylaminobenzaldehyde, please be cautious about it. As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. There is risk of serious damage to eyes. 4-Dimethylaminobenzaldehyde is also harmful to aquatic organisms that may cause long-term adverse effects in the aquatic environment and repeated exposure may cause skin dryness or cracking. As it is flammable, it causes burns and its vapours may cause drowsiness and dizziness. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with skin and eyes and release to the environment. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately. After using it, keep container tightly closed away from sources of ignition.

You can still convert the following datas into molecular structure:
1) Canonical SMILES: CN(C)C1=CC=C(C=C1)C=O
2) InChI: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
3) InChIKey: BGNGWHSBYQYVRX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	200mg/kg (200mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: ATAXIA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	National Technical Information Service. Vol. OTS0533441,
mouse	LD50	oral	800mg/kg (800mg/kg)	BEHAVIORAL: ATAXIA BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	National Technical Information Service. Vol. OTS0533441,
rat	LD50	intraperitoneal	620mg/kg (620mg/kg)		Hine Laboratories Reports. Vol. AF33(657)-11756, Pg. 1964,
rat	LDLo	oral	500mg/kg (500mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947.