4-Thiazolecarbonitrile,2-bromo- supplier

Name
2-BROMO-4-CYANOTHIAZOLE
EINECS
CAS No. 848501-90-6
Article Data2
CAS DataBase
Density 1.972 g/cm³
Solubility
Melting Point
Formula C₄HBrN₂S
Boiling Point 276.099 °C at 760 mmHg
Molecular Weight 189.035
Flash Point 120.78 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Bromo-1,3-thiazole-4-carbonitrile;2-Bromo-4-cyanothiazole;
PSA 64.92000
LogP 1.77728

4-Thiazolecarbonitrile,2-bromo- Specification

The IUPAC name of 4-Thiazolecarbonitrile,2-bromo- is 2-bromo-1,3-thiazole-4-carbonitrile. With the CAS registry number 848501-90-6, it is also named as 2-Bromo-4-cyanothiazole. In addition, its molecular formula is C₄HBrN₂S and its molecular weight is 189.0331.

The other characteristics of 4-Thiazolecarbonitrile,2-bromo- can be summarized as: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.409; (4)ACD/LogD (pH 7.4): 1.409; (5)ACD/BCF (pH 5.5): 6.936; (6)ACD/BCF (pH 7.4): 6.936; (7)ACD/KOC (pH 5.5): 139.22; (8)ACD/KOC (pH 7.4): 139.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 64.92 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 34.981 cm³; (15)Molar Volume: 95.845 cm³; (16)Polarizability: 13.868×10^-24cm³; (17)Surface Tension: 77.635 dyne/cm; (18)Density: 1.972 g/cm³; (19)Flash Point: 120.78 °C; (20)Enthalpy of Vaporization: 51.459 kJ/mol; (21)Boiling Point: 276.099 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(nc(s1)Br)C#N
(2)InChI: InChI=1/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H
(3)InChIKey: HTVHRNHOLJNKNO-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H
(5)Std. InChIKey: HTVHRNHOLJNKNO-UHFFFAOYSA-N

Product Name

2-BROMO-4-CYANOTHIAZOLE

4-Thiazolecarbonitrile,2-bromo- Specification

Related Products

Hot Products