CAS No.18039-42-4,5-Phenyltetrazole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	18039-42-4
Name:	5-Phenyltetrazole
Article Data:	240
Cas Database

Formula:	C₇H₆N₄
Molecular Weight:	146.151
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
Appearance:	white to almost white crystalline powder
Hazard Symbols:	Xn;Xi;F
Risk Codes:	22-44-11-36/37/38
Safety:	36-37/39-26-16
PSA:	54.46000
LogP:	0.86670

Synthetic route

: 100-47-0
benzonitrile

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide In dimethyl sulfoxide at 140℃; for 1h; Solvent; Time; Temperature;	100%
With sodium azide In dimethyl sulfoxide at 120℃; for 0.166667h; Catalytic behavior; Solvent; Reagent/catalyst; Temperature; Green chemistry;	100%
With sodium azide In N,N-dimethyl-formamide at 120℃; for 8h; Catalytic behavior; Reagent/catalyst; Solvent; Green chemistry;	100%

: 165670-57-5
2-(α,α-dimethylbenzyl)-5-phenyltetrazole

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With potassium formate; palladium on activated charcoal In ethanol for 4h; Hydrogenolysis; Heating;	100%

: 932-90-1
Benzaldoxime

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In 5,5-dimethyl-1,3-cyclohexadiene at 138 - 144℃; for 4h; Solvent; Reagent/catalyst; Temperature; Green chemistry;	99%
With sodium azide; hydroxylamine hydrochloride In water at 70℃; for 1.41667h; Green chemistry;	98%
With diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 110℃; for 16h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature;	93%

: 591-50-4
iodobenzene

: potassium tetracyanonickelate(II)

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; sodium phosphate In N,N-dimethyl-formamide at 110℃; for 5.7h;	99%

: 100-52-7
benzaldehyde

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; hydroxylamine hydrochloride In water at 20℃; for 0.116667h; Solvent; Temperature; Reagent/catalyst; Green chemistry;	98%
With sodium azide; hydroxylamine hydrochloride In water at 70℃; for 1.41667h; Reagent/catalyst;	98%
With sodium azide; hydroxylamine hydrochloride In water at 60℃; for 0.25h; Catalytic behavior; Solvent; Temperature; Reagent/catalyst; Green chemistry;	97%

: 622-32-2
(Z)-benzaldehyde oxime

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; copper diacetate In N,N-dimethyl-formamide at 120℃; for 12h;	98%

: 100-51-6
benzyl alcohol

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; hydroxylamine hydrochloride In water at 20℃; for 2h; Reagent/catalyst;	98%
Multi-step reaction with 2 steps 1: copper(II) nitrate trihydrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; ammonia / dimethyl sulfoxide; water / 8 h / 80 °C / 760.05 Torr / Sealed tube 2: sodium azide; copper(II) nitrate trihydrate / N,N-dimethyl-formamide / 16 h / 120 °C View Scheme
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; 1,3,5-trichloro-2,4,6-triazine / N,N-dimethyl-formamide / 1 h / 20 °C / 760.05 Torr 2: sodium azide / 5 h / 60 °C View Scheme
Multi-step reaction with 2 steps 1: 2.44 wtpercent Co(III) TEMPO-porphyrin copolymer complex immobilized on silica shell-functionalized magnetic nano-Fe3O4 nanocatalyst / water / 0.5 h / 20 °C 2: sodium azide; hydroxylamine hydrochloride / water / 1.42 h / 70 °C View Scheme

: 154750-11-5
N-(triphenylmethyl)phenyltetrazole

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With naphthalene; lithium In tetrahydrofuran at -78℃; for 3h; Inert atmosphere;	97%
Stage #1: N-(triphenylmethyl)phenyltetrazole With methanol; indium In tetrahydrofuran at 78℃; for 26h; Stage #2: With hydrogenchloride In water at 20℃;	93%
With methanol; zinc In tetrahydrofuran for 3h; Reflux;	92%

: 591-50-4
iodobenzene

: potassium ferrocyanide

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 6.4h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature;	97%

: 108-88-3
toluene

: 18039-42-4
5-Phenyl-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; hydroxylamine hydrochloride In water at 20℃; for 3.33333h; Reagent/catalyst;	97%
Multi-step reaction with 2 steps 1: water / 3 h / 20 °C 2: sodium azide; hydroxylamine hydrochloride / water / 1.42 h / 70 °C View Scheme

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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,