CAS No.31301-45-8,3,5-DIMETHYLISOXAZOLE-4-CARBONYL CHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	31301-45-8
Name:	3,5-DIMETHYLISOXAZOLE-4-CARBONYL CHLORIDE
Article Data:	16

Formula:	C₆H₆ClNO₂
Molecular Weight:	159.572
Synonyms:	3,5-Dimethyl-4-isoxazolecarbonylchloride;
Density:	1.283 g/cm³
Boiling Point:	240.421 °C at 760 mmHg
Flash Point:	99.204 °C
Solubility:	Reacts with water.
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-26/36/37/39/45/60-20-45
Transport Information:	UN 3265
PSA:	43.10000
LogP:	1.67040

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Specification

The IUPAC name of 3,5-Dimethylisoxazole-4-carbonyl chloride is 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride. With the CAS registry number 31301-45-8, it is also named as 4-Isoxazolecarbonylchloride, 3,5-dimethyl-. The product's categories are Acidhalide; Oxazole; Oxazole & Isoxazole. Besides, it is liquid, which should be stored in tightly sealed containers in a cool, dry place. And you should ensure that workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₆H₆ClNO₂ and its molecular weight is 159.57.

The other characteristics of 3,5-Dimethylisoxazole-4-carbonyl chloride can be summarized as: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 3.34; (6)ACD/BCF (pH 7.4): 3.34; (7)ACD/KOC (pH 5.5): 82.47; (8)ACD/KOC (pH 7.4): 82.47; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.1 Å²; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 36.53 cm³; (15)Molar Volume: 124.4 cm³; (16)Polarizability: 14.48×10^-24cm³; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.282 g/cm³; (19)Flash Point: 99.2 °C; (20)Enthalpy of Vaporization: 47.73 kJ/mol; (21)Boiling Point: 240.4 °C at 760 mmHg; (22)Vapour Pressure: 0.038 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it may cause burns. When using, do not eat or drink. And this material and its container must be disposed of as hazardous waste. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(Cl)c1c(onc1C)C
(2)InChI: InChI=1/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
(3)InChIKey: MPYGFFPGJMGVSW-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
(5)Std. InChIKey: MPYGFFPGJMGVSW-UHFFFAOYSA-N