Basic information
- Name:
2-Thiazolecarboxaldehyde,4-bromo-
- Superlist Name:
- 4-Bromothiazole-2-carboxaldehyde
- CAS No.:
167366-05-4
- Molecular Structure:
- Formula:
- C4H2BrNOS
- Molecular Weight:
- 192.03
- Synonyms:
- 4-Bromo-1,3-thiazole-2-carboxaldehyde;
- Density:
- 1.921 g/cm3
- Melting Point:
- 66-70 °C
- Boiling Point:
- 288.113 °C at 760 mmHg
- Flash Point:
- 128.046 °C
- Hazard Symbols:
Xn- Risk Codes:
- 22-36-43
- Safety Description:
- 26-36/37 Details
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Specification
The 2-Thiazolecarboxaldehyde,4-bromo-, with CAS registry number 167366-05-4, belongs to the following product categories: (1)Organo; (2)Halides; (3)Thiazole. It has the systematic name of 4-bromo-1,3-thiazole-2-carbaldehyde. And the chemical formula of this chemical is C4H2BrNOS.
Physical properties of 2-Thiazolecarboxaldehyde,4-bromo-: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.48; (6)ACD/BCF (pH 7.4): 5.48; (7)ACD/KOC (pH 5.5): 117.54; (8)ACD/KOC (pH 7.4): 117.54; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 37.17 cm3; (15)Molar Volume: 99.9 cm3; (16)Polarizability: 14.73×10-24cm3; (17)Surface Tension: 61.6 dyne/cm; (18)Density: 1.92 g/cm3; (19)Flash Point: 128 °C; (20)Enthalpy of Vaporization: 50.62 kJ/mol; (21)Boiling Point: 288.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00413 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 2-Thiazolecarboxaldehyde,4-bromo- irritates to eyes, respiratory system and skin. This chemical is harmful if swallowed. And it may cause sensitization by skin contact. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1nc(sc1)C=O
(2)InChI: InChI=1/C4H2BrNOS/c5-3-2-8-4(1-7)6-3/h1-2H
(3)InChIKey: JDUXMFGFGCJNGO-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C4H2BrNOS/c5-3-2-8-4(1-7)6-3/h1-2H
(5)Std. InChIKey: JDUXMFGFGCJNGO-UHFFFAOYSA-N
