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3,5-Dimethylisoxazole-4-carbonyl chloride

  • Name 3,5-Dimethylisoxazole-4-carbonyl chloride
  • EINECSN/A
  • CAS No. 31301-45-8
  • Density1.283 g/cm3
  • PSA43.10000
  • LogP1.67040
  • SolubilityReacts with water.
  • Melting PointN/A
  • FormulaC6H6ClNO2
  • Boiling Point240.421 °C at 760 mmHg
  • Molecular Weight159.572
  • Flash Point99.204 °C
  • Transport InformationUN 3265
  • AppearanceN/A
  • Safety26-36/37/39-26/36/37/39/45/60-20-45
  • Risk Codes34
  • Molecular Structure
    Molecular Structure of 31301-45-8 (3,5-DIMETHYLISOXAZOLE-4-CARBONYL CHLORIDE)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data16

3,5-Dimethylisoxazole-4-carbonyl chloride 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

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