CAS No.100-14-1,4-Nitrobenzyl chloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	100-14-1
Name:	4-Nitrobenzyl chloride
Article Data:	90

Formula:	C₇H₆ClNO₂
Molecular Weight:	171.583
Synonyms:	Toluene, a-chloro-p-nitro- (8CI);1-(Chloromethyl)-4-nitrobenzene;4-(Chloromethyl)nitrobenzene;4-Chloromethyl-1-nitrobenzene;4-Nitrobenzyl chloride;4-Nitrophenylmethylchloride;NSC 9803;p-(Chloromethyl)nitrobenzene;p-Nitrobenzyl chloride;a-Chloro-4-nitrotoluene;a-Chloro-p-nitrotoluene;
EINECS:	202-822-7
Density:	1.33 g/cm³
Melting Point:	71 °C
Boiling Point:	292.515 °C at 760 mmHg
Flash Point:	130.709 °C
Solubility:	Insoluble in water. Soluble in ethanol and diethyl ether. Easily soluble in benzene and acetone
Appearance:	Light yellow crystalline powder
Hazard Symbols:	C
Risk Codes:	22-34-36
Safety:	26-36/37/39-45-27
Transport Information:	UN 3261 8/PG 2
PSA:	45.82000
LogP:	2.85680

Synthetic route

: 619-73-8
4-nitrobenzyl chloride

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With indium(III) chloride; dimethylmonochlorosilane; benzil In dichloromethane at 20℃; for 24h;	97%
With Ph3P(+)-N(CO2Et)-N(-)-CO2Et; N-methoxylamine hydrochloride In tetrahydrofuran at 0℃; for 0.0833333h;	95%
Stage #1: 4-nitrobenzyl chloride With diisopropyl-carbodiimide; copper(l) chloride In tetrahydrofuran at 100℃; for 0.0833333h; microwave irradiation; Stage #2: With acetyl chloride In tetrahydrofuran at 150℃; for 0.0833333h; microwave irradiation; Further stages.;	95%

: 100-44-7
benzyl chloride

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With sulfuric acid; silica gel; tetramethylammonium nitrate for 0.0333333h;	95%
With sulfuric acid; nitric acid In tetrachloromethane at 10℃; for 2h;	82.4%
With sulfuric acid; nitric acid at 0 - 20℃; for 2h;	45%

: 555-16-8
4-nitrobenzaldehdye

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With dichloromethylsilane; iron(III) chloride In 1,2-dimethoxyethane for 4h; Heating;	95%
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / ethanol / 0 - 20 °C / Inert atmosphere 2: thionyl chloride / Reflux View Scheme

: 619-73-8
4-nitrobenzyl chloride

: 75-36-5
acetyl chloride

A: 619-90-9
4-nitrobenzyl acetate

B: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With 2,3-diethyl-2-cyclopropen-1-one In tert-butyl methyl ether at 20℃; for 4h;	A n/a B 90%

...Expand

: 191097-22-0
2-(2-tert-butyldimethylsiloxyethyl)-4H-benzo[1,4]oxazin-3-one

A: 191096-97-6
3,4-Dihydro-2-(2-hydroxyethyl)-4-(4-nitrobenzyl)-3-oxo-2H-1,4-benzoxazine

B: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
	A n/a B 89%

: 14856-73-6
4-nitrobenzyl trimethylsilyl ether

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With 4-aminophenyl diphenylphosphinite; N-chloro-succinimide In dichloromethane for 3h; Heating;	87%

: 18483-99-3
2-(4-nitrobenzyloxy)tetrahydro-2H-pyran

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With 4-aminophenyl diphenylphosphinite; N-chloro-succinimide In dichloromethane for 5h; Heating;	85%

: 104-03-0
4-nitrobenzeneacetic acid

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With tert-butylhypochlorite; Ag(Phen)2OTf In acetonitrile at 20℃; for 26h; Inert atmosphere;	85%

: 99-99-0
1-methyl-4-nitrobenzene

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
With hydrogenchloride; potassium chloride; tetrabutyl-ammonium chloride In water at 20℃; Irradiation; Green chemistry;	82%
With N-chloro-succinimide; N-hydroxyphthalimide; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 80℃; for 16h; Time; Sealed tube; Inert atmosphere;	67%
With Oxone; sodium chloride In chloroform; water at 20℃; for 18h; Solvent; Sealed tube; Irradiation;	62%

: 75-09-2
dichloromethane

: 98-95-3
nitrobenzene

: 100-14-1
4-nitrobenzyl chloride

Conditions

Conditions	Yield
Stage #1: dichloromethane With n-butyllithium In tetrahydrofuran; hexane at -100℃; for 0.333333h; Inert atmosphere; Stage #2: nitrobenzene With N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran; hexane at -100℃; for 6h; Inert atmosphere; Stage #3: With ammonium chloride In tetrahydrofuran; hexane; water at -100 - 20℃; Inert atmosphere;	71%

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Consensus Reports

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

Specification

The 4-Nitrobenzyl chloride, with the CAS registry number 100-14-1, is also known as p-Nitrobenzyl chloride. It belongs to the product category of Aromatic Halides (substituted). Its EINECS number is 202-822-7. This chemical's molecular formula is C₇H₆ClNO₂ and molecular weight is 171.58. What's more, its systematic name is 1-(Chloromethyl)-4-nitrobenzene. Its classification code is Mutation data. This chemical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. It is used as chemical reagent and it is also used in organic synthesis.

Physical properties of 4-Nitrobenzyl chloride are: (1)ACD/LogP: 2.355; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.27; (6)ACD/BCF (pH 7.4): 36.27; (7)ACD/KOC (pH 5.5): 454.94; (8)ACD/KOC (pH 7.4): 454.94; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 42.564 cm³; (15)Molar Volume: 128.97 cm³; (16)Polarizability: 16.874×10^-24cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 130.709 °C; (20)Enthalpy of Vaporization: 51.071 kJ/mol; (21)Boiling Point: 292.515 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

Preparation: it is prepared by reaction of (4-nitro-phenyl)-methanol. The reaction needs reagents Ph₃P(+)-N(CO₂Et)-N(-)-CO₂Et, MeONH₂·HCl and solvent tetrahydrofuran at the temperature of 0 °C. The yield is about 95%.

4-Nitrobenzyl chloride is prepared by reaction of (4-nitro-phenyl)-methanol.

Uses of 4-Nitrobenzyl chloride: it can be used as pharmaceutical intermediates and for organic synthesis. Besides, it is used to produce 1-(4-nitro-benzyl)-pyrrolidine by benzylation reaction with pyrrolidine. The reaction occurs with solvent tetrahydrofuran at the temperature of 20 °C. The yield is about 99%.

4-Nitrobenzyl chloride is used to produce 1-(4-nitro-benzyl)-pyrrolidine by benzylation reaction with pyrrolidine.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes and it is harmful if swallowed. It can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. After using it, you should take off immediately all contaminated clothing. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc([N+]([O-])=O)cc1
(2)Std. InChI: InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
(3)Std. InChIKey: KGCNHWXDPDPSBV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LCLo	inhalation	280mg/m³/4H (280mg/m³)		Toxicologist. Vol. 4, Pg. 66, 1984.
rat	LD50	oral	1809mg/kg (1809mg/kg)		Inhalation Toxicology. Vol. 3, Pg. 265, 1991.