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%.

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%.

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: