Name: 5-METHYLISOXAZOLE-3-CARBONYL CHLORIDE
SKU: 39499-34-8

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Basic Information

Molecular Structure:
CAS No.:	39499-34-8
Name:	5-METHYLISOXAZOLE-3-CARBONYL CHLORIDE
Article Data:	15

Formula:	C5H4 Cl N O2
Molecular Weight:	145.545
Synonyms:	5-Methyl-3-isoxazolecarbonylchloride;5-Methylisoxazol-3-carbonyl chloride;
EINECS:	254-475-6
Density:	1.345g/cm³
Boiling Point:	243.7 °C at 760 mmHg
Flash Point:	101.2 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39
PSA:	43.10000
LogP:	1.36200

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Specification

The 5-Methylisoxazole-3-carbonyl chloride with the CAS number 39499-34-8 is also called 3-Isoxazolecarbonylchloride, 5-methyl-. The IUPAC name is 5-methyl-1,2-oxazole-3-carbonyl chloride. Its molecular formula is C₅H₄ClNO₂. The EINECS registry number is 254-475-6. This chemical belongs to the following product categories: (1)acidhalide; (2)carbonyl chlorides; (3)oxazoles, isoxazoles & benzoxazoles; (4)carbonyl chlorides.

The properties of the chemical are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.49; (6)ACD/BCF (pH 7.4): 1.49; (7)ACD/KOC (pH 5.5): 46.35; (8)ACD/KOC (pH 7.4): 46.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.1Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 31.71 cm³; (15)Molar Volume: 108.1 cm³; (16)Polarizability: 12.57×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Enthalpy of Vaporization: 48.07 kJ/mol; (19)Vapour Pressure: 0.0317 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c1noc(c1)C
(2)InChI: InChI=1/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3
(3)InChIKey: XMVNMWDLOGSUSM-UHFFFAOYAC