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1930-72-9

Basic Information
CAS No.: 1930-72-9
Name: 4-CHLORO-3,5-DINITROBENZONITRILE
Article Data: 5
Molecular Structure:
Molecular Structure of 1930-72-9 (4-CHLORO-3,5-DINITROBENZONITRILE)
Formula: C7H2ClN3O4
Molecular Weight: 227.564
Synonyms: 3,5-Dinitro-4-chlorobenzonitrile;4-Chloro-3,5-dinitrobenzonitrile;NSC 74453;
EINECS: 21-766-4
Density: 1.68 g/cm3
Melting Point: 140.5-141 °C
Boiling Point: 326.3 °C at 760mmHg
Flash Point: 151.2 °C
Solubility: Insoluble in water.
Appearance: YELLOW CRYSTALLINE POWDER
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-37/39
PSA: 115.43000
LogP: 3.07448
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Specification

The Benzonitrile,4-chloro-3,5-dinitro- is an organic compound with the molecular formula C7H2ClN3O4. Its CAS registry number is 1930-72-9. The IUPAC name of this chemical is called 4-Chloro-3,5-dinitrobenzonitrile. It belongs to the product categories of Aromatic Nitriles; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 21-766-4. What’s more, the molecular weight of this chemical is 227.56. Its classification code is Drug / Therapeutic Agent.

Physical properties about Benzonitrile,4-chloro-3,5-dinitro- are: (1)ACD/LogP: 0.75; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 2.18; (6)ACD/BCF (pH 7.4): 2.18; (7)ACD/KOC (pH 5.5): 60.8; (8)ACD/KOC (pH 7.4): 60.8; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 115.43Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 48.21 cm3; (15)Molar Volume: 135.2 cm3; (16)Polarizability: 19.11×10-24 cm3; (17)Surface Tension: 79.8 dyne/cm; (18)Density: 1.68 g/cm3; (19)Flash Point: 151.2 °C; (20)Enthalpy of Vaporization: 56.85 kJ/mol; (21)Boiling Point: 326.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000217 mmHg at 25 °C.

Uses of Benzonitrile,4-chloro-3,5-dinitro-: it can be used to produce other chemicals. For example, it is used to produce 4-azido-3,5-dinitro-benzonitrile. The reaction occurs with reagent NaN3 and solvent 1,2-dichloro-ethane at 50 ℃ for 4 hours. The catalyzator is benzyltributylammonium bromide. The yield is 94 %. The reaction equation is as followed:

Benzonitrile,4-chloro-3,5-dinitro- can be used to produce 4-azido-3,5-dinitro-benzonitrile.

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed and may cause damage to health. It is irritating to eyes, respiratory system and skin. What's more, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You also should wear suitable gloves and eye/face protection. In addition, it should be stored in a cool, dry and sealing place.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(C#N)cc([N+]([O-])=O)c1Cl
(2) InChI: InChI=1/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
(3) InChIKey: SCGDEDHSPCXGEC-UHFFFAOYAA

The toxicity data is as follows:


Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.