CAS No.74367-78-5,3,5-DINITROBENZYL CHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	74367-78-5
Name:	3,5-DINITROBENZYL CHLORIDE
Article Data:	7

Formula:	C₇H₅ClN₂O₄
Molecular Weight:	216.581
Synonyms:	Toluene, alpha-chloro-3,5-dinitro- (7CI);1-Chloromethyl-3,5-dinitrobenzene;3,5-Dinitrobenzyl chloride;α-Chloro-3,5-dinitrotoluene;Toluene, alpha-chloro-3,5-dinitro-;
EINECS:	277-841-7
Density:	1.538 g/cm³
Melting Point:	79-82 °C
Boiling Point:	373.4 °C at 760 mmHg
Flash Point:	179.6 °C
Appearance:	WHITE TO TAN POWDER, CRYSTALS, POWDER AND/OR CHUNKS
Hazard Symbols:	C
Risk Codes:	34-36/37
Safety:	26-36/37/39-45
PSA:	91.64000
LogP:	3.28820

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Specification

The IUPAC name of 3,5-Dinitrobenzyl chloride is 1-(chloromethyl)-3,5-dinitrobenzene. With the CAS registry number 74367-78-5, it is also named as Toluene, alpha-chloro-3,5-dinitro-. The product's classification codes are Mutation Data; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. In addition, its molecular formula is C₇H₅ClN₂O₄ and molecular weight is 216.58.

The other characteristics of this product can be summarized as: (1)EINECS: 277-841-7; (2)ACD/LogP: 1.89; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.88; (5)ACD/LogD (pH 7.4): 1.88; (6)ACD/BCF (pH 5.5): 15.94; (7)ACD/BCF (pH 7.4): 15.94; (8)ACD/KOC (pH 5.5): 252.59; (9)ACD/KOC (pH 7.4): 252.59; (10)#H bond acceptors: 6; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 91.64 Å²; (14)Index of Refraction: 1.614; (15)Molar Refractivity: 49.1 cm³; (16)Molar Volume: 140.8 cm³; (17)Polarizability: 19.46×10^-24cm³; (18)Surface Tension: 60.9 dyne/cm; (19)Density: 1.538 g/cm³; (20)Flash Point: 179.6 °C; (21)Melting Point: 79-82 °C; (22)Enthalpy of Vaporization: 59.63 kJ/mol; (23)Boiling Point: 373.4 °C at 760 mmHg; (24)Vapour Pressure: 1.93E-05 mmHg at 25 °C.

Uses of 3,5-Dinitrobenzyl chloride: it can react with dimethylamine to get (3,5-dinitro-benzyl)-dimethyl-amine.

This reaction needs CH₂Cl₂ for 1 hour. The yield is 64 %.

When you are using this chemical, please be cautious about it as the following: it may cause burns. It also irritates to eyes and respiratory system. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCl
(2)InChI: InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
(3)InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N