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69570-83-8

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Basic Information
CAS No.: 69570-83-8
Name: 2-(4-BROMOPHENYL)-1,3-THIAZOLANE-4-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 69570-83-8 (2-(4-BROMOPHENYL)-1,3-THIAZOLANE-4-CARBOXYLIC ACID)
Formula: C10H10BrNO2S
Molecular Weight: 288.165
Synonyms: 2-(4-Bromo-phenyl)-thiazolidine-4-carboxylic acid;
Density: 1.629 g/cm3
Melting Point: 175-177 °C
Boiling Point: 474 °C at 760 mmHg
Flash Point: 240.5 °C
PSA: 74.63000
LogP: 2.56610
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Specification

The 4-Thiazolidinecarboxylicacid, 2-(4-bromophenyl)- with CAS registry number of 69570-83-8 is also known as 2-(4-Bromo-phenyl)-thiazolidine-4-carboxylic acid. The systematic name is 2-(4-Bromophenyl)-1,3-thiazolane-4-carboxylic acid. In addition, the formula is C10H10BrNO2S and the molecular weight is 288.16.

Physical properties about 4-Thiazolidinecarboxylicacid, 2-(4-bromophenyl)- are: (1)ACD/LogP: 2.49; (2)ACD/LogD (pH 7.4): -0.27; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.76; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 54.84Å2; (11)Index of Refraction: 1.638; (12)Molar Refractivity: 63.58 cm3; (13)Molar Volume: 176.8 cm3; (14)Polarizability: 25.2×10-24cm3; (15)Surface Tension: 56.2 dyne/cm; (16)Density: 1.629 g/cm3; (17)Flash Point: 240.5 °C; (18)Enthalpy of Vaporization: 77.66 kJ/mol; (19)Boiling Point: 474 °C at 760 mmHg; (20)Vapour Pressure: 8.64E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)C1NC(SC1)c2ccc(Br)cc2
2. InChI: InChI=1/C10H10BrNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
3. InChIKey: TYLJHTCYCWHWRG-UHFFFAOYAW
4. Std. InChI: InChI=1S/C10H10BrNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
5. Std. InChIKey: TYLJHTCYCWHWRG-UHFFFAOYSA-N