CAS No.16687-61-9,5-(4-CHLOROPHENYL)-1H-TETRAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16687-61-9
Name:	5-(4-CHLOROPHENYL)-1H-TETRAZOLE
Article Data:	137

Formula:	C₇H₅ClN₄
Molecular Weight:	180.596
Synonyms:	5-(4-Chlorophenyl)-2H-tetrazole;1H-Tetrazole, 5-(p-chlorophenyl)- (8CI);5-(4-Chlorophenyl)tetrazole;5-(4-chlorophenyl)-1H-tetrazole;5-(p-Chlorophenyl)-1H-tetrazole;5-(p-Chlorophenyl)tetrazole;NSC 86301;1H-Tetrazole,5-(4-chlorophenyl)- (9CI);Tetrazole,5-(p-chlorophenyl)- (6CI,7CI);
Density:	1.448 g/cm³
Melting Point:	262-264 °C
Boiling Point:	356.2 °C at 760 mmHg
Flash Point:	200.4 °C
Hazard Symbols:	R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:	36/37/38
Safety:	26-36
PSA:	54.46000
LogP:	1.52010

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Specification

The 2H-Tetrazole,5-(4-chlorophenyl)- is an organic compound with the formula C₇H₅ClN₄. The IUPAC name of this chemical is 5-(4-Chlorophenyl)-2H-tetrazole. With the CAS registry number 16687-61-9, it is also named as 1H-Tetrazole, 5-(4-chlorophenyl)-. Besides, it should be stored in a sealed, dry, well-ventilated, lightproof place.

Physical properties about 2H-Tetrazole,5-(4-chlorophenyl)- are: (1)ACD/LogP: 2.41; (2)ACD/LogD (pH 5.5): 1.28; (3)ACD/LogD (pH 7.4): 0.45; (4)ACD/BCF (pH 5.5): 2.96; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 35.99; (7)ACD/KOC (pH 7.4): 5.32; (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: 1.631; (13)Molar Refractivity: 44.44 cm³; (14)Molar Volume: 124.6 cm³; (15)Polarizability: 17.62×10^-24 cm³; (16)Surface Tension: 68.4 dyne/cm; (17)Density: 1.448 g/cm³; (18)Flash Point: 200.4 °C; (19)Enthalpy of Vaporization: 60.14 kJ/mol; (20)Boiling Point: 356.2 °C at 760 mmHg; (21)Vapour Pressure: 2.98E-05 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-Chloro-benzonitrile. This reaction will need reagent sodium azide and solvents butan-1-ol; acetic acid. The reaction time is 5 days. The yield is about 95%.

Uses of 2H-Tetrazole,5-(4-chlorophenyl)-: it can be used to produce 4-[5-(4-Chloro-phenyl)-tetrazol-2-yl]-butan-2-one. It will need reagent triethylamine and solvent propan-2-ol with reaction time of 3 hours. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H5ClN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
(2)InChIKey: BGKOVWIBDZMJPN-UHFFFAOYAP
(3)Std. InChI: InChI=1S/C7H5ClN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
(4)Std. InChIKey: BGKOVWIBDZMJPN-UHFFFAOYSA-N