Oxazole,5-(3-chlorophenyl)- supplier

Name
5-(3-CHLOROPHENYL)OXAZOLE
EINECS
CAS No. 89808-76-4
Article Data4
CAS DataBase
Density 1.258g/cm³
Solubility
Melting Point 46-48°C
Formula C₉H₆ClNO
Boiling Point 297.2 °C at 760 mmHg
Molecular Weight 179.606
Flash Point 133.5 °C
Transport Information
Appearance
Safety 45
Risk Codes 25
Molecular Structure
Hazard Symbols Xi
Synonyms 5-(3-Chlorophenyl)oxazole;5-(m-Chlorophenyl)oxazole;
PSA 26.03000
LogP 2.99500

Oxazole,5-(3-chlorophenyl)- Specification

The Oxazole,5-(3-chlorophenyl)-, with CAS registry number 89808-76-4, belongs to the following product categories: (1)Halides; (2)Phenyls & Phenyl-Het; (3)Oxazole&Isoxazole. It has the systematic name of 5-(3-chlorophenyl)-1,3-oxazole. And the chemical formula of this chemical is C₉H₆ClNO.

Physical properties of Oxazole,5-(3-chlorophenyl)-: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.35; (6)ACD/BCF (pH 7.4): 42.35; (7)ACD/KOC (pH 5.5): 508.32; (8)ACD/KOC (pH 7.4): 508.33; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 46.13 cm³; (15)Molar Volume: 142.6 cm³; (16)Polarizability: 18.28×10^-24cm³; (17)Surface Tension: 42.6 dyne/cm; (18)Enthalpy of Vaporization: 51.55 kJ/mol; (19)Vapour Pressure: 0.00243 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-chloro-benzaldehyde and 1-isocyanomethanesulfonyl-4-methyl-benzene. This reaction will need solvents 1,2-dimethoxy-ethane, methanol. The reaction time is 8 hour(s). The yield is about 72%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(c1)c2ocnc2
(2)InChI: InChI=1/C9H6ClNO/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H
(3)InChIKey: NJVHPUNGYNOCQN-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H
(5)Std. InChIKey: NJVHPUNGYNOCQN-UHFFFAOYSA-N

Product Name

5-(3-CHLOROPHENYL)OXAZOLE

Oxazole,5-(3-chlorophenyl)- Specification

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