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1H-Tetrazole, 5-chloro-1-phenyl-

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Name

1H-Tetrazole, 5-chloro-1-phenyl-

EINECS 238-065-4
CAS No. 14210-25-4 Density 1.47 g/cm3
Solubility Melting Point 120-123 °C(lit.)
Formula C7H5ClN4 Boiling Point 335.8 °C at 760 mmHg
Molecular Weight 180.59 Flash Point 156.9 °C
Transport Information UN 1325 Appearance light yellow to beige crystalline powder
Safety 16-26-36 Risk Codes 11-36/37/38
Molecular Structure Molecular Structure of 14210-25-4 (1H-Tetrazole, 5-chloro-1-phenyl-) Hazard Symbols FlammableF,IrritantXi
Synonyms

1-Phenyl-5-chlorotetrazole;5-Chloro-1-phenyl-1H-tetrazole;5-Chloro-1-phenyltetrazole;N-Phenyl-5-chlorotetrazole;

 

1H-Tetrazole, 5-chloro-1-phenyl- Specification

This chemical is called 1H-Tetrazole, 5-chloro-1-phenyl-, and its CAS registry number is 14210-25-4. With the molecular formula of C7H5ClN4, its product categories are Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Tetrazoles; Tetrazoles Heterocyclic Building Blocks. In addition, this chemical should be sealed in the ventilated and dry place, away from light.

Other characteristics of the 1H-Tetrazole, 5-chloro-1-phenyl- can be summarised as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.85; (6)ACD/BCF (pH 7.4): 7.85; (7)ACD/KOC (pH 5.5): 152.1; (8)ACD/KOC (pH 7.4): 152.1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.6 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 47.42 cm3; (15)Molar Volume: 122.3 cm3; (16)Polarizability: 18.79×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 156.9 °C; (20)Enthalpy of Vaporization: 57.89 kJ/mol; (21)Boiling Point: 335.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000117 mmHg at 25°C.

Uses of this chemical: The 1H-Tetrazole, 5-chloro-1-phenyl- could react with allyloxymethyl-oxirane, and obtain the 5-(2-allyloxy-1-chloromethyl-ethoxy)-1-phenyl-1H-tetrazole. This reaction needs the solvent of bis-(2-methoxy-ethyl) ether. The yield is 60 %. In addition, this reaction should be taken for 30 hours at the temperature of 80 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. It's highly flammable. Keep it away from sources of ignition. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

You can still convert the following datas into molecular structure:
1.SMILES: Clc2nnnn2c1ccccc1
2.InChI: InChI=1/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
3.InChIKey: DHELIGKVOGTMGF-UHFFFAOYAH

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