Name: 4-Thiazolecarboxylicacid,2-(1-methylethyl)-(9CI)
SKU: 234445-61-5

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Basic Information

Molecular Structure:
CAS No.:	234445-61-5
Name:	4-Thiazolecarboxylicacid,2-(1-methylethyl)-(9CI)

Formula:	C₇H₉NO₂S
Molecular Weight:	171.22
Synonyms:	2-(2-Propyl)thiazole-4-carboxylicacid;2-Isopropylthiazole-4-carboxylic acid;
EINECS:	256-680-6
Density:	1.271 g/cm³
Boiling Point:	297.66 °C at 760 mmHg
Flash Point:	133.82 °C
PSA:	78.43000
LogP:	1.96470

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Specification

The 2-Isopropyl-1,3-thiazole-4-carboxylic acid, with the CAS registry number 234445-61-5, is also known as 4-Thiazolecarboxylic acid, 2-(1-methylethyl). It belongs to the product category of Isopropyl. Its EINECS registry number is 256-680-6. This chemical's molecular formula is C₇H₉NO₂S and molecular weight is 171.22. What's more, both its IUPAC name and systematic name are the same which is called 2-Propan-2-yl-1,3-thiazole-4-carboxylic acid.

Physical properties about 2-Isopropyl-1,3-thiazole-4-carboxylic acid are: (1) ACD/LogP: 1.51; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 2; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 3; (8) #H bond donors: 1; (9) #Freely Rotating Bonds: 2; (10) Polar Surface Area: 78.43 Å²; (11) Index of Refraction: 1.564; (12) Molar Refractivity: 43.843 cm³; (13) Molar Volume: 134.739 cm³; (14) Surface Tension: 51.961 dyne/cm; (15) Density: 1.271 g/cm³; (16) Flash Point: 133.82 °C; (17) Enthalpy of Vaporization: 56.764 kJ/mol; (18) Boiling Point: 297.66 °C at 760 mmHg; (19) Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1csc(n1)C(C)C
(2) InChI: InChI=1/C7H9NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
(3) InChIKey: XHYVJUUPYNCLHY-UHFFFAOYAX