CAS No.50907-23-8,5-(4-BROMO-PHENYL)-2H-TETRAZOLE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	50907-23-8
Name:	5-(4-BROMO-PHENYL)-2H-TETRAZOLE
Article Data:	116

Formula:	C₇H₅BrN₄
Molecular Weight:	225.047
Synonyms:	1H-Tetrazole,5-(4-bromophenyl)- (9CI);Tetrazole, 5-(p-bromophenyl)- (6CI);5-(4-Bromophenyl)-1H-tetrazole;5-(4-Bromophenyl)-2H-tetrazole;5-(4-Bromophenyl)tetrazole;5-(p-Bromophenyl)-1H-tetrazole;5-(p-Bromophenyl)tetrazole;5-Bromo-2-(tetrazol-5-yl)benzene;
EINECS:	-0
Density:	1.745 g/cm³
Melting Point:	260 °C (dec.)(lit.)
Boiling Point:	374.6 °C at 760 mmHg
Flash Point:	180.3 °C
Hazard Symbols:	Xn
Risk Codes:	22-41
Safety:	26-39
PSA:	54.46000
LogP:	1.62920

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Specification

The CAS register number of 2H-Tetrazole,5-(4-bromophenyl)- is 50907-23-8. It also can be called as 5-(4-Bromophenyl)tetrazole and the IUPAC name about this chemical is 5-(4-bromophenyl)-2H-tetrazole. The molecular formula about this chemical is C₇H₅BrN₄ and the molecular weight is 225.05. It belongs to the following product categories which include Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Tetrazoles; TetrazolesHeterocyclic Building Blocks and so on.

Physical properties about 2H-Tetrazole,5-(4-bromophenyl)- are: (1)(1)ACD/LogP: 2.59; (2)ACD/LogD (pH 5.5): 1.45; (3)ACD/LogD (pH 7.4): 0.63; (4)ACD/BCF (pH 5.5): 3.94; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 43.89; (7)ACD/KOC (pH 7.4): 6.62; (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: 1.653; (13)Molar Refractivity: 47.24 cm³; (14)Molar Volume: 128.8 cm³; (15)Polarizability: 18.72x10^-24cm³; (16)Surface Tension: 70.2 dyne/cm; (17)Density: 1.745 g/cm³; (18)Flash Point: 180.3 °C; (19)Enthalpy of Vaporization: 62.2 kJ/mol; (20)Boiling Point: 374.6 °C at 760 mmHg; (21)Vapour Pressure: 8.27E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-bromo-benzonitrile. This reaction will need reagent of NaN₃, NH₄Cl and solvent of dimethylformamide. This reaction needs ultrasonication. The reaction time is 0.75 hour with reaction temperature of 100 - 105 °C. The yield is about 93%.

Uses of 2H-Tetrazole,5-(4-bromophenyl)-: it can be used to produce 4-[5-(4-bromo-phenyl)-tetrazol-1-ylmethyl]-2,6-dimethyl-phenol with 2,6-dimethyl-4-piperidin-1-ylmethyl-phenol. This reaction will need reagent of dimethylformamide. The reaction time is 6 hours with reaction temperature of 130 °C. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. There is risk of serious damage to the eyes. If you want to use it, wear eye / face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places. If you store and use this chemical according the rule, it will not be decomposed. Please ensure that the workshop is well ventilated or equipped with exhaust device.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc(c1nnnn1)cc2
(2)InChI: InChI=1/C7H5BrN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
(3)InChIKey: YMZMDMWMKVPGDP-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H5BrN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
(5)Std. InChIKey: YMZMDMWMKVPGDP-UHFFFAOYSA-N