Benzoic acid,4-(4-oxo-2-thioxo-3-thiazolidinyl)- supplier

Name
4-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-BENZOIC ACID
EINECS
CAS No. 6322-60-7
Article Data5
CAS DataBase
Density 1.64 g/cm³
Solubility
Melting Point
Formula C₁₀H₇NO₃S₂
Boiling Point 459 °C at 760 mmHg
Molecular Weight 253.302
Flash Point 231.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoicacid, p-(4-oxo-2-thioxo-3-thiazolidinyl)- (7CI);NSC 32119;4-(4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoic acid;4-(4-Oxo-2-thioxo-thiazolidin-3-yl)-benzoic acid;N-(4-Carboxyphenyl)rhodanine;
PSA 115.00000
LogP 1.81450

Benzoic acid,4-(4-oxo-2-thioxo-3-thiazolidinyl)- Specification

The Benzoic acid,4-(4-oxo-2-thioxo-3-thiazolidinyl)-, with the CAS registry number 6322-60-7, is also known as N-(4-Carboxyphenyl)rhodanine. This chemical's molecular formula is C₁₀H₇NO₃S₂ and molecular weight is 253.30. What's more, its systematic name is 4-(4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoic acid.

Physical properties of Benzoic acid,4-(4-oxo-2-thioxo-3-thiazolidinyl)- are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.56; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 104 Å²; (12)Index of Refraction: 1.768; (13)Molar Refractivity: 64 cm³; (14)Molar Volume: 154.1 cm³; (15)Polarizability: 25.37×10^-24cm³; (16)Surface Tension: 98.1 dyne/cm; (17)Density: 1.64 g/cm³; (18)Flash Point: 231.4 °C; (19)Enthalpy of Vaporization: 75.8 kJ/mol; (20)Boiling Point: 459 °C at 760 mmHg; (21)Vapour Pressure: 3.21E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(=O)N(C(=S)S1)C2=CC=C(C=C2)C(=O)O
(2)InChI: InChI=1S/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,13,14)
(3)InChIKey: GYORTKHHBDTZHY-UHFFFAOYSA-N

Product Name

4-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-BENZOIC ACID

Benzoic acid,4-(4-oxo-2-thioxo-3-thiazolidinyl)- Specification

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