CAS No.874-60-2,Benzoyl chloride,4-methyl- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	874-60-2
Name:	Benzoyl chloride,4-methyl-

Formula:	C₈H₇ClO
Molecular Weight:	154.60
Synonyms:	p-Toluoylchloride (6CI,7CI,8CI);4-Methylbenzoic acid chloride;4-Toluoyl chloride;p-Methylbenzoyl chloride;p-Toluic acid chloride;p-Toluyl chloride;
EINECS:	212-864-8
Density:	1.17 g/cm³
Melting Point:	-2 °C
Boiling Point:	226 °C at 760 mmHg
Flash Point:	82.2 °C
Solubility:	Reacts with water alcohol.
Appearance:	clear colourless to slightly brownish liquid
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45-24/25
Transport Information:	UN 3265 8/PG 2
PSA:	17.07000
LogP:	2.37400

Synthetic route

: 99-94-5
p-Toluic acid

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 2h; Reflux;	100%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 35℃; for 1h;	100%
With thionyl chloride; N,N-dimethyl-formamide at 90℃; for 2h;	99.6%

: 624-31-7
4-tolyl iodide

: 122-04-3
4-nitro-benzoyl chloride

A: 636-98-6
p-nitrobenzene iodide

B: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With (Xantphos)Pd(4-C6H4NO2)(I) In benzene at 90℃; for 20h; Sealed tube; Inert atmosphere;	A n/a B 94%

...Expand

: 201230-82-2
carbon monoxide

: 624-31-7
4-tolyl iodide

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With bis(tri-t-butylphosphine)palladium(0); benzyltriphenylphosphonium chloride In toluene at 110℃; under 38002.6 Torr; for 24h; Glovebox; Autoclave; Inert atmosphere;	93%

: 13603-62-8
1-(4-methylphenyl)-1,2-ethanediol

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With tert-butylhypochlorite; lead acetate; dibenzoyl peroxide In toluene at 20℃; for 0.666667h;	91%

: RhCl2(C6H4CH3)(P(C6H5)3)2

A: 15318-33-9, 16353-77-8, 13938-94-8
chlorocarbonylbis(triphenylphosphine)rhodium(I)

B: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With carbon monoxide In dichloromethane 25°C;	A 81% B n/a

: 13756-42-8
tert-butyl 4-methylbenzoate

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With phosphorus trichloride In acetonitrile at 80℃; for 3h; Schlenk technique;	78%

: 106-42-3
para-xylene

A: 874-60-2
4-methyl-benzoyl chloride

B: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
Stage #1: para-xylene With 5,10,15,20-tetrakis(4-methylphenyl)porphyrinatocopper(II); C40H32MnN8; oxygen at 180℃; under 2 Torr; Stage #2: With thionyl chloride Reagent/catalyst; Temperature; Pressure;	A 59.4% B 9.3%
Stage #1: para-xylene With 5,10,15,20-tetrakis(4-methylphenyl)porphyrinatocopper(II); C36H24MnN8; oxygen; cobalt(II) diacetate tetrahydrate at 180℃; under 15001.5 Torr; Stage #2: With thionyl chloride Reagent/catalyst; Temperature; Pressure;	A 27.1% B 37.1%

: 110-86-1
pyridine

: 99-94-5
p-Toluic acid

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride

: 99-94-5
p-Toluic acid

A: 13222-85-0
p-methylbenzoic anhydride

B: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With phosphorus pentachloride

: 98-07-7
Benzotrichlorid

: 619-55-6
para-methylbenzamide

A: 98-88-4
benzoyl chloride

B: 874-60-2
4-methyl-benzoyl chloride

C: 100-47-0
benzonitrile

D: 104-85-8
para-methylbenzonitrile

Conditions

Conditions	Yield
at 130 - 140℃; reagiert aehnlich mit anderen Saeureamiden;

...Expand

: 98-07-7
Benzotrichlorid

: 619-55-6
para-methylbenzamide

A: 732-93-4
4-methyl-N-(4-methylbenzoyl)-benzamide

B: 874-60-2
4-methyl-benzoyl chloride

C: 104-85-8
para-methylbenzonitrile

D: 99-94-5
p-Toluic acid

Conditions

Conditions	Yield
at 140℃;

...Expand

: 99-94-5
p-Toluic acid

A: 98-88-4
benzoyl chloride

B: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With Benzotrichlorid; iron(III) chloride In benzene at 55℃; Product distribution; Rate constant; Thermodynamic data; ΔE(excit.);

: 933-88-0
ortho-toluoyl chloride

A: 874-60-2
4-methyl-benzoyl chloride

B: 1711-06-4
3-Methylbenzoyl chloride

Conditions

Conditions	Yield
With benzene at 250℃; Product distribution; steel autoclave; var. temp and time;	A 28 % Chromat. B 5 % Chromat.

: 7719-09-7
thionyl chloride

: 99-94-5
p-Toluic acid

: 874-60-2
4-methyl-benzoyl chloride

: 7647-01-0
hydrogenchloride

: 619-55-6
para-methylbenzamide

A: 732-93-4
4-methyl-N-(4-methylbenzoyl)-benzamide

B: 874-60-2
4-methyl-benzoyl chloride

C: 104-85-8
para-methylbenzonitrile

D: 99-94-5
p-Toluic acid

Conditions

Conditions	Yield
at 140 - 150℃;

...Expand

: 106-49-0
p-toluidine

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Reaktion ueber mehrere Stufen 2: concentrated sulfuric acid; H2O 3: PCl5 View Scheme

: 104-85-8
para-methylbenzonitrile

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: concentrated sulfuric acid; H2O 2: PCl5 View Scheme

: RhCl2COC6H4CH3(P(C6H5)3)2

A: 15318-33-9, 16353-77-8, 13938-94-8
chlorocarbonylbis(triphenylphosphine)rhodium(I)

B: RhCl2(C6H4CH3)(P(C6H5)3)2

C 4-methyl-benzoyl chloride: 4-methyl-benzoyl chloride

Conditions

Conditions	Yield
In further solvent(s) 83°C, in dichloroethane;

...Expand

RhCl2(COC6H4CH3)(P(C6H5)3)2: RhCl2(COC6H4CH3)(P(C6H5)3)2

A: 15318-33-9, 16353-77-8, 13938-94-8
chlorocarbonylbis(triphenylphosphine)rhodium(I)

B: RhCl2(C6H4CH3)(P(C6H5)3)2

C: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
In further solvent(s) 83°C, in dichloroethane, 1:1:1 molar ratio of the products;

...Expand

: 3416-93-1
2-(4,5-Dihydro-1,3-oxazol-2-yl)aniline

: 99-94-5
p-Toluic acid

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide

: 79-37-8
oxalyl dichloride

: 99-94-5
p-Toluic acid

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
In dichloromethane; N,N-dimethyl-formamide at 20℃; for 2h;

: 201230-82-2
carbon monoxide

: 106-38-7
para-bromotoluene

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With bis(tri-t-butylphosphine)palladium(0); benzyltriphenylphosphonium chloride In toluene at 110℃; under 15201 Torr; for 24h; Autoclave; Glovebox;

: 104-87-0
4-methyl-benzaldehyde

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With trichloroisocyanuric acid In dichloromethane at 20℃; for 120h; Inert atmosphere;
With tert.-butylhydroperoxide; N-chloro-succinimide; tris(2,2'-bipyridyl)ruthenium dichloride In acetonitrile at 20℃; for 24h; Sealed tube; Irradiation;
With trichloroisocyanuric acid In dichloromethane at 20℃; Inert atmosphere;
With trichloroisocyanuric acid In dichloromethane at 20℃; Inert atmosphere;

: 589-18-4
4-Methylbenzyl alcohol

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With trichloroisocyanuric acid In dichloromethane at 20℃; for 120h; Inert atmosphere;
With trichloroisocyanuric acid In dichloromethane at 20℃; Inert atmosphere;
With trichloroisocyanuric acid In dichloromethane at 20℃; Inert atmosphere;

: p-tolylCOPd(PtBu3)Cl

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With carbon monoxide In benzene-d6 at 20℃; under 3040.2 Torr; for 0.0833333h; Equilibrium constant; Pressure; Glovebox; Inert atmosphere;

: 393-52-2
2-Fluorobenzoyl chloride

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (Xantphos)Pd(4-C6H4NO2)(I) / benzene / 20 h / 90 °C / Sealed tube; Inert atmosphere 2: dichloromethane-d2 / 2 h / 50 °C / Sealed tube; Inert atmosphere View Scheme

: 609-65-4
o-chlorobenzoyl chloride

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (Xantphos)Pd(4-C6H4NO2)(I) / benzene / 20 h / 110 °C / Sealed tube; Inert atmosphere 2: dichloromethane-d2 / 2 h / 50 °C / Sealed tube; Inert atmosphere View Scheme

: 4543-03-7
4-Chlorocarbonyl-benzoic acid hexyl ester

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (Xantphos)Pd(4-C6H4NO2)(I) / benzene / 20 h / 110 °C / Sealed tube; Inert atmosphere 2: dichloromethane-d2 / 2 h / 50 °C / Sealed tube; Inert atmosphere View Scheme

: (Xantphos)Pd(CO(C6H4CH3))(Cl)

: 161265-03-8
4,5-bis(diphenylphosphino)-9,9-dimethylxanthene

A: bis(4,5-bis(diphenylphosphino)-9,9-dimethylxanthene)palladium

B: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
In dichloromethane-d2 at 50℃; for 2h; Sealed tube; Inert atmosphere;	A n/a B 27 %Spectr.

...Expand

: 95-16-9
1,3-Benzothiazole

: 7677-24-9
trimethylsilyl cyanide

: 874-60-2
4-methyl-benzoyl chloride

: 95479-50-8
2,3-dihydro-3-(4-methylbenzoyl)-2-benzothiazolecarbonitrile

Conditions

Conditions	Yield
With aluminium trichloride In dichloromethane	100%
With aluminium trichloride In dichloromethane for 72h; Ambient temperature;	87%
With aluminium trichloride In dichloromethane for 72h; Ambient temperature;	86%

...Expand

: 1013-88-3
Benzophenone imine

: 874-60-2
4-methyl-benzoyl chloride

Conditions

Conditions	Yield
With pyridine for 2h;	100%
With triethylamine In toluene for 3h; Ambient temperature;	64%

methyl ribofuranoside: methyl ribofuranoside

: 874-60-2
4-methyl-benzoyl chloride

: 86042-33-3
methyl 2,3,5-tri-O-p-toluyl-D-ribofuranoside

Conditions

Conditions	Yield
In pyridine for 3h; Ambient temperature;	100%

: 16851-82-4
N-phenylsulfonylpyrrole

: 874-60-2
4-methyl-benzoyl chloride

: 97188-29-9
1-(phenylsulfonyl)-3-(4-methylbenzoyl)pyrrole

Conditions

Conditions	Yield
With aluminium trichloride In dichloromethane for 0.5h; Ambient temperature;	100%
With aluminium trichloride In dichloromethane for 2h; Ambient temperature;	100%
With aluminium trichloride	100%

: 72877-50-0
neplanocin A

: 874-60-2
4-methyl-benzoyl chloride

: 142888-03-7
C27H25N5O5

Conditions

Conditions	Yield
With pyridine for 1.33333h; Ambient temperature;	100%

: 5468-37-1
2-aminoacetophenone hydrochloride

: 874-60-2
4-methyl-benzoyl chloride

: 82221-14-5
4-Methyl-N-[1-(2-oxo-2-phenylethyl)]benzamide

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethyl acetate Ambient temperature;	100%
With sodium carbonate at 20℃; for 2h; Acylation;	82%

: 593-56-6
N-methoxylamine hydrochloride

: 874-60-2
4-methyl-benzoyl chloride

: 25563-06-8
N-methoxy-4-methylbenzamide

Conditions

Conditions	Yield
With potassium carbonate In water; ethyl acetate at 0 - 20℃; for 2h; Inert atmosphere;	100%
With potassium carbonate In water; ethyl acetate at 0 - 20℃;	99%
With potassium carbonate In water; ethyl acetate at 0 - 20℃;	93%

: 1147550-11-5
ammonium thiocyanate

: 874-60-2
4-methyl-benzoyl chloride

: 16794-68-6
4-methylbenzoyl isothiocyanate

Conditions

Conditions	Yield
With PEG-400 In ethyl acetate at 20℃;	100%
In acetone for 1h; Heating;

: 130774-67-3
C33H29N4OP

: 874-60-2
4-methyl-benzoyl chloride

: 130774-82-2
C41H36N4O2P(1+)*Cl(1-)

Conditions

Conditions	Yield
In benzene for 3h; Ambient temperature;	100%

Raw Materials

619-55-6

7719-09-7

110-86-1

104-85-8

98-07-7

3416-93-1

13603-62-8

201230-82-2

Downstream Products

622-97-9

85-55-2

59-31-4

876-07-3

Total:109 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The p-Toluoyl chloride is a kind of acidhalide compounds with cas registry number of 874-60-2. It has the EINECS registry number of 212-864-8. It is clear colourless to slightly brownish liquid which is sensitive to moisture. Both its systematic name and IUPAC name are the same which is called 4-methylbenzoyl chloride. This chemical is mainly used as the intermediates of liquid crystals.

The physical properties about this chemical are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.93; (6)ACD/BCF (pH 7.4): 62.93; (7)ACD/KOC (pH 5.5): 674.9; (8)ACD/KOC (pH 7.4): 674.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 41.32 cm³; (14)Molar Volume: 132.1 cm³; (15)Surface Tension: 38.3 dyne/cm; (16)Density: 1.17 g/cm³; (17)Flash Point: 82.2 °C; (18)Enthalpy of Vaporization: 46.25 kJ/mol; (19)Boiling Point: 226 °C at 760 mmHg; (20)Vapour Pressure: 0.0838 mmHg at 25°C ; (21)Refractive index: 1.5525-1.5545.

Preparation of p-Toluoyl chloride: it can be prepared by 4-methyl-benzoic acid with reagent Thionyl chloride at temperature of 60 ℃.

Uses of p-Toluoyl chloride: it can react with thiophene to produce thiophen-2-yl-p-tolyl-methanone in the presence of reagent 2-chloromercuri-thiophene at temperature of 70 - 120 ℃.

When you are using this chemical, please be cautious about it as the following:
This chemical causes burns. Wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes, when using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Or if you feel unwell, seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)c1ccc(cc1)C;
(2)InChI: InChI=1/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3;
(3)InChIKey: NQUVCRCCRXRJCK-UHFFFAOYAS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04246,

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