CAS No.53645-95-7,2-BROMO-5-PHENYL-1,3,4-THIADIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53645-95-7
Name:	2-BROMO-5-PHENYL-1,3,4-THIADIAZOLE
Article Data:	10

Formula:	C₈H₅BrN₂S
Molecular Weight:	241.111
Synonyms:	2-Bromo-5-phenyl-1,3,4-thiadiazole;
Density:	1.642 g/cm³
Melting Point:	86-88 °C
Boiling Point:	345.925 °C at 760 mmHg
Flash Point:	163.01 °C
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26
PSA:	54.02000
LogP:	2.96760

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Specification

The 1,3,4-Thiadiazole,2-bromo-5-phenyl- has the CAS registry number 53645-95-7. This chemical's molecular formula is C₈H₅BrN₂S and molecular weight is 241.12. What's more, its systematic name is 2-Bromo-5-phenyl-1,3,4-thiadiazole.

Physical properties of 1,3,4-Thiadiazole,2-bromo-5-phenyl- are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 393; (6)ACD/BCF (pH 7.4): 393; (7)ACD/KOC (pH 5.5): 2505; (8)ACD/KOC (pH 7.4): 2505; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.02 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 53.102 cm³; (15)Molar Volume: 146.83 cm³; (16)Polarizability: 21.051×10^-24cm³; (17)Surface Tension: 56.515 dyne/cm; (18)Density: 1.642 g/cm³; (19)Flash Point: 163.01 °C; (20)Enthalpy of Vaporization: 56.672 kJ/mol; (21)Boiling Point: 345.925 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=NN=C(S2)Br
(2)InChI: InChI=1S/C8H5BrN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
(3)InChIKey: NVQXBSUUWVZRCA-UHFFFAOYSA-N