Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
5-Isopropylisoxazole-3-carboxylic acid |
EINECS | N/A | ||||
CAS No. | 89776-74-9 | Density | 1.211 g/cm3 | ||||
PSA | 63.33000 | LogP | 1.49620 | ||||
Solubility | N/A | Melting Point |
69-73 ºC |
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Formula | C7H9NO3 | Boiling Point | 298.2 °C at 760 mmHg | ||||
Molecular Weight | 155.153 | Flash Point | 134.1 °C | ||||
Transport Information | N/A | Appearance | N/A | ||||
Safety |
|
Risk Codes | N/A | ||||
Molecular Structure | Hazard Symbols | N/A | |||||
Synonyms |
3-Isoxazolecarboxylicacid, 5-isopropyl- (7CI);5-Isopropylisoxazole-3-carboxylic acid; |
Article Data | 2 |
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