Product Name

  • Name

    5-Isopropylisoxazole-3-carboxylic acid

  • EINECS
  • CAS No. 89776-74-9
  • Article Data2
  • CAS DataBase
  • Density 1.211 g/cm3
  • Solubility
  • Melting Point 69-73 ºC
  • Formula C7H9NO3
  • Boiling Point 298.2 °C at 760 mmHg
  • Molecular Weight 155.153
  • Flash Point 134.1 °C
  • Transport Information
  • Appearance
  • Safety
    Safety Statements 22-24/25
    WGK Germany 3
  • Risk Codes
  • Molecular Structure Molecular Structure of 89776-74-9 (5-Isopropylisoxazole-3-carboxylic acid)
  • Hazard Symbols
  • Synonyms 3-Isoxazolecarboxylicacid, 5-isopropyl- (7CI);5-Isopropylisoxazole-3-carboxylic acid;
  • PSA 63.33000
  • LogP 1.49620

5-Isopropylisoxazole-3-carboxylic acid Specification

The 5-Isopropylisoxazole-3-carboxylic acid, with the cas registry number of 89776-74-9, has the systematic name of 5-(1-methylethyl)isoxazole-3-carboxylic acid. The molecular formula of the chemical is C7H9NO3. And its product categories are various, including Oxazole; Heterocycle; Building Blocks; Heterocyclic Building Blocks; Isoxazoles. You should be cautious while dealing with this chemical: Avoid contact with skin and eyes and do not breathe dust.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -1.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.53; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 37.75 cm3; (15)Molar Volume: 128 cm3; (16)Polarizability: 14.96×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.211 g/cm3; (19)Flash Point: 134.1 °C; (20)Enthalpy of Vaporization: 56.82 kJ/mol; (21)Boiling Point: 298.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000577 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1noc(c1)C(C)C
(2)InChI: InChI=1/C7H9NO3/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10)
(3)InChIKey: AYWGKTMGWXRLRO-UHFFFAOYAC

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