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18039-42-4

Basic Information
CAS No.: 18039-42-4
Name: 1H-Tetrazole, 5-phenyl-
Molecular Structure:
Molecular Structure of 18039-42-4 (1H-Tetrazole, 5-phenyl-)
Formula: C7H6N4
Molecular Weight: 146.15
Synonyms: 2H-Tetrazole, 5-phenyl-;5-Phenyl tetrazole;5-Phenyl-1H-tetrazole;5-Phenyl-2H-tetrazole;Expandex 5PT;Expandex OX 5PT;
EINECS: 241-950-8
Density: 1.296 g/cm3
Melting Point: 216 °C (dec.)(lit.)
Boiling Point: 330.5 °C at 760 mmHg
Flash Point: 161.3 °C
Solubility:
Appearance: white to almost white crystalline powder
Hazard Symbols: HarmfulXn;IrritantXi;FlammableF
Risk Codes: 22-44-11-36/37/38
Safety: 36-37/39-26-16
Transport Information:
PSA: 54.46000
LogP: 0.86670
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    Product name: 5-Phenyl-1H-Tetrazole CAS No.:18039-42-4 Molecule Formula:C7H5N4 Molecule Weight:145.14 Purity: 99.0% Package: 25kg/drum Description:White powder Manufacture Standards:Enterprise Standard TESTING ITEMS

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Specification

The CAS registry number of 5-Phenyltetrazole is 18039-42-4. The IUPAC name is 5-phenyl-2H-tetrazole. Its EINECS registry number is 241-950-8. In addition, the molecular formula is C7H6N4 and the molecular weight is 146.15. It is a kind of white to almost white crystalline powder and belongs to the classes of Miscellaneous; Building Blocks; Heterocyclic Building Blocks; Tetrazoles. What's more, it should be stored in a airtight, cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.65; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): -0.3; (4)ACD/BCF (pH 5.5): 1.06; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.94; (7)ACD/KOC (pH 7.4): 2.12; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 43.6 Å2; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 39.55 cm3; (14)Molar Volume: 112.7 cm3; (15)Polarizability: 15.67 ×10-24cm3; (16)Surface Tension: 67.1 dyne/cm; (17)Density: 1.296 g/cm3; (18)Flash Point: 161.3 °C; (19)Enthalpy of Vaporization: 57.31 kJ/mol; (20)Boiling Point: 330.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000165 mmHg at 25°C.

Preparation of 5-Phenyltetrazole: firstly, let kenzonitrile reacting with the hydrazine or hydrazine salt, then react with nitrous acid to get the product. In addition, it also can be prepared by benzonitrile. This reaction will need reagents NaN3 and NH4Cl and solvent dimethylformamide. The reaction time is 17 hours by heating. The yield is about 89%.

5-Phenyltetrazole can be prepared by benzonitrile

Uses of 5-Phenyltetrazole: this chemical can be used as intermediates of ace transformation enzyme inhibitors. And it can react with chloroacetic acid to get 2-chloromethyl-5-phenyl-[1,3,4]oxadiazole. This reaction will need reagent dicyclohexylcarbodiimide and solvent toluene. The reaction time is 15 minutes at reaction temperature of 120 °C. The yield is about 81%.

5-Phenyltetrazole can react with chloroacetic acid to get 2-chloromethyl-5-phenyl-[1,3,4]oxadiazole

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, irritating to eyes, respiratory system and skin and harmful if swallowed. And it has risk of explosion if heated under confinement. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. You should keep away from sources of ignition. Although it is slightly harmful to the water, you can not let a large number of this products contact with the groundwater, the waterway or sewage system. If without government permission, do not put this material into surroundings.

You can still convert the following datas into molecular structure:
(1)SMILES: n1nnnc1c2ccccc2
(2)InChI: InChI=1/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
(3)InChIKey: MARUHZGHZWCEQU-UHFFFAOYAI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 890mg/kg (890mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0570992,
rat LD50 oral 1901mg/kg (1901mg/kg)   National Technical Information Service. Vol. OTS0570992,