CAS No.122-04-3,4-Nitrobenzoyl chloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	122-04-3
Name:	4-Nitrobenzoyl chloride
Article Data:	166

Formula:	C₇H₄ClNO₃
Molecular Weight:	185.567
Synonyms:	p-Nitrobenzoic acid chloride;Benzoyl chloride, p-nitro-;p-Nitrobenzonyl chloride;Paranitrobenzoyl chloride;4-Nitrobenzoic acid chloride;Benzoyl chloride, 4-nitro-;
EINECS:	204-517-4
Density:	1.453 g/cm³
Melting Point:	71-74 °C(lit.)
Boiling Point:	277.8 °C at 760 mmHg
Flash Point:	121.8 °C
Solubility:	Decomposes
Appearance:	yellow needles or powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN 3261 8/PG 2
PSA:	62.89000
LogP:	2.49700

Synthetic route

: 100-19-6
(4-nitrophenyl)ethanone

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

Conditions

Conditions	Yield
Stage #1: (4-nitrophenyl)ethanone With pyridine; disulfur dichloride In chlorobenzene at 20℃; for 2.5h; Stage #2: With sulfuryl dichloride In chlorobenzene at 20 - 132℃; for 21h; Reagent/catalyst; Temperature;	90%
Stage #1: (4-nitrophenyl)ethanone With pyridine; sulfur monochloride In chlorobenzene at 20℃; Stage #2: With thionyl chloride In chlorobenzene at 20 - 132℃;	71%
With pyridine; disulfur dichloride at 70 - 138℃; for 21.5h;	83 %Spectr.

: 62-23-7
4-nitro-benzoic acid

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

Conditions

Conditions	Yield
With thionyl chloride In ethyl acetate for 2h; Heating;	100%
With thionyl chloride for 1h; Reflux;	100%
With thionyl chloride; N,N-dimethyl-formamide for 5h; Reflux;	100%

: 32315-10-9
bis(trichloromethyl) carbonate

: 62-23-7
4-nitro-benzoic acid

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

Conditions

Conditions	Yield
With pyridine; triethylamine In toluene at 0 - 20℃; for 20h;	90%

: 51-21-8
5-fluorouracil

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

Conditions

Conditions	Yield
	52.9%

: 15922-01-7
potassium 4-nitrobenzoate

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

Conditions

Conditions	Yield
With thionyl chloride; N,N-dimethyl-formamide at 70 - 75℃; for 0.5h;	98.5%

: 79-37-8
oxalyl dichloride

RT: RT

: 62-23-7
4-nitro-benzoic acid

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

Conditions

Conditions	Yield
In dichloromethane; N,N-dimethyl-formamide; benzene

...Expand

: 555-16-8
4-nitrobenzaldehdye

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

Conditions

Conditions	Yield
With iron(III) chloride; Benzotrichlorid In benzene at 60℃; Rate constant; Mechanism; Thermodynamic data; various concentration ratios;
With trichloroisocyanuric acid In dichloromethane at 20℃; for 120h; Inert atmosphere;
With trichloroisocyanuric acid In dichloromethane at 20℃; for 4h; Inert atmosphere; Irradiation;
With N-chloro-succinimide; thio-xanthene-9-one In acetonitrile at 20℃; for 7h; Irradiation;

: 636-97-5
N-amino-(4-nitrophenyl)carboxamide

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

Conditions

Conditions	Yield
With hydrogenchloride; Nitroethane; chlorine

: 79-37-8
oxalyl dichloride

sodium-4-nitro benzoate: sodium-4-nitro benzoate

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

Conditions

Conditions	Yield
With benzene

: 619-73-8
4-nitrobenzyl chloride

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

Conditions

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

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of this chemical is 4-Nitrobenzoyl chloride. With the CAS registry number 122-04-3 and EINECS registry number 204-517-4, it is also named as p-nitrobenzonyl chloride. In addition, the molecular formula is C₇H₄ClNO₃. What's more, it is a kind of yellow needles or powder and sensitive with moisture. Besides, it is incompatible with water, alcohols, strong oxidizing agents and strong bases.

Physical properties about this chemical are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)ACD/BCF (pH 5.5): 26.28; (5)ACD/BCF (pH 7.4): 26.28; (6)ACD/KOC (pH 5.5): 361.21; (7)ACD/KOC (pH 7.4): 361.21; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 62.89 Å²; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 43.04 cm³; (13)Molar Volume: 127.6 cm³; (14)Polarizability: 17.06 ×10^-24cm³; (15)Surface Tension: 54.2 dyne/cm; (16)Density: 1.453 g/cm³; (17)Flash Point: 121.8 °C; (18)Enthalpy of Vaporization: 51.64 kJ/mol; (19)Boiling Point: 277.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00442 mmHg at 25°C.

Preparation of 4-Nitrobenzoyl chloride: At first, add p-nitrobenzoic acid and phosphorus pentylchloride into the oil bath with heating. After the reaction, you can recycle trichlorooxyphosphorus through vacuum distillation. And then via vacuum distillation you can obtain the crude of this product. Next, melt the crude into liquld and then add carbon tetrachloride. You get the desired product through filtration, cooling and crystallization.

Uses of 4-Nitrobenzoyl chloride: it can react with 2-hydroxy-1,2-diphenyl-ethanone to get a-(4-nitro-benzoyloxy)-deoxybenzoin. This reaction will need reagent pyridine. The reaction time is 15 minutes by heating. The yield is about 62%.

4-Nitrobenzoyl chloride can react with 2-hydroxy-1,2-diphenyl-ethanone to get a-(4-nitro-benzoyloxy)-deoxybenzoin

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. During 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. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(C(Cl)=O)cc1
(2)Std.InChI: InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
(3)Std.InChIKey: SKDHHIUENRGTHK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	3440mg/kg (3440mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(9), Pg. 47, 1984.
rabbit	LD50	oral	4750mg/kg (4750mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(9), Pg. 47, 1984.
rat	LD50	oral	5600mg/kg (5600mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(9), Pg. 47, 1984.