5-Isoxazolecarboxaldehyde,3-phenyl- supplier

Name
3-Phenylisoxazole-5-carboxaldehyde 97%
EINECS
CAS No. 72418-40-7
Article Data8
CAS DataBase
Density 1.216 g/cm³
Solubility
Melting Point 72.5-74 °C
Formula C₁₀H₇NO₂
Boiling Point 361.5 °C at 760 mmHg
Molecular Weight 173.171
Flash Point 172.4 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Phenylisoxazole-5-aldehyde;3-Phenylisoxazole-5-carboxaldehyde;3-Phenyl-1,2-oxazole-5-carbaldehyde;
PSA 43.10000
LogP 2.15410

5-Isoxazolecarboxaldehyde,3-phenyl- Specification

The 5-Isoxazolecarboxaldehyde,3-phenyl- with CAS registry number of 72418-40-7 is also called 3-Phenylisoxazole-5-carboxaldehyde. The IUPAC name is 3-phenyl-1,2-oxazole-5-carbaldehyde. In addition, the formula is C₁₀H₇NO₂ and the molecular weight is 173.1681.

Physical properties about 5-Isoxazolecarboxaldehyde,3-phenyl- are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.86; (6)ACD/BCF (pH 7.4): 2.86; (7)ACD/KOC (pH 5.5): 73.9; (8)ACD/KOC (pH 7.4): 73.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.1 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 47.98 cm³; (15)Molar Volume: 142.4 cm³; (16)Polarizability: 19.02 ×10^-24cm³; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.216 g/cm³; (19)Flash Point: 172.4 °C; (20)Enthalpy of Vaporization: 60.74 kJ/mol; (21)Boiling Point: 361.5 °C at 760 mmHg; (22)Vapour Pressure: 2.06E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2onc(c1ccccc1)c2
(2)InChI: InChI=1/C10H7NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-7H
(3)InChIKey: SZXMDUKWIYIKKS-UHFFFAOYAW

Product Name

3-Phenylisoxazole-5-carboxaldehyde 97%

5-Isoxazolecarboxaldehyde,3-phenyl- Specification

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