CAS No.15901-66-3,ISOTHIAZOLE-5-CARBOXYLIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15901-66-3
Name:	ISOTHIAZOLE-5-CARBOXYLIC ACID METHYL ESTER

Formula:	C₅H₅NO₂S
Molecular Weight:	143.166
Synonyms:	Methyl isothiazole-5-carboxylate;Methyl 1,2-thiazole-5-carboxylate;
Density:	1.301 g/cm³
Boiling Point:	151.1 °C at 760 mmHg
Flash Point:	45.2 °C
Hazard Symbols:	R36/37/38:;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	67.43000
LogP:	0.92970

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Specification

The 5-Isothiazolecarboxylicacid,methyl ester with CAS registry number of 15901-66-3 is also called Methyl 1,2-thiazole-5-carboxylate. The IUPAC name is methyl isothiazole-5-carboxylate. In addition, the formula is C₅H₅NO₂S and the molecular weight is 143.16.

Physical properties about 5-Isothiazolecarboxylicacid,methyl ester are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.33; (6)ACD/BCF (pH 7.4): 2.33; (7)ACD/KOC (pH 5.5): 63.82; (8)ACD/KOC (pH 7.4): 63.83; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.43 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 34.5 cm³; (15)Molar Volume: 110 cm³; (16)Polarizability: 13.67 ×10^-24cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.301 g/cm³; (19)Flash Point: 45.2 °C; (20)Enthalpy of Vaporization: 38.79 kJ/mol; (21)Boiling Point: 151.1 °C at 760 mmHg; (22)Vapour Pressure: 3.73 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: COC(=O)c1ccns1
(2)InChI: InChI=1/C5H5NO2S/c1-8-5(7)4-2-3-6-9-4/h2-3H,1H3
(3)InChIKey: SEHOXOITNPIETO-UHFFFAOYAR