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1141-35-1

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Basic Information
CAS No.: 1141-35-1
Name: 2-(4-CHLORO-PHENYL)-BENZOOXAZOLE
Article Data: 207
Molecular Structure:
Molecular Structure of 1141-35-1 (2-(4-CHLORO-PHENYL)-BENZOOXAZOLE)
Formula: C13H8ClNO
Molecular Weight: 229.666
Synonyms: Benzoxazole,2-(p-chlorophenyl)- (6CI,7CI,8CI);2-(4-Chlorophenyl)benzoxazole;2-(p-Chlorophenyl)benzoxazole;
Density: 1.298 g/cm3
Melting Point: 150 °C
Boiling Point: 322.5 °C at 760mmHg
Flash Point: 148.8 °C
PSA: 26.03000
LogP: 4.14820
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Specification

The Benzoxazole,2-(4-chlorophenyl)- is an organic compound with the molecular formula C13H8ClNO. Its CAS registry number is 1141-35-1. The IUPAC name of this chemical is called 2-(4-Chlorophenyl)-1,3-benzoxazole. What's more, the molecular weight of this chemical is 229.66172. Its classification code is Drug / Therapeutic Agent. 

Physical properties about Benzoxazole,2-(4-chlorophenyl)- are: (1)ACD/LogP: 4.78; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.78; (4)ACD/LogD (pH 7.4): 4.78; (5)ACD/BCF (pH 5.5): 2508.89; (6)ACD/BCF (pH 7.4): 2508.89; (7)ACD/KOC (pH 5.5): 9439.4; (8)ACD/KOC (pH 7.4): 9439.42; (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: 1.643; (14)Molar Refractivity: 63.97 cm3; (15)Molar Volume: 176.8 cm3; (16)Polarizability: 25.36×10-24 cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.298 g/cm3; (19)Flash Point: 148.8 °C; (20)Enthalpy of Vaporization: 54.19 kJ/mol; (21)Boiling Point: 322.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000525 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc3ccc(c1nc2ccccc2o1)cc3
(2) InChI: InChI=1/C13H8ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
(3) InChIKey: NTMAGNRMERGORC-UHFFFAOYAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD40 oral 6gm/kg (6000mg/kg)   Journal of the American Chemical Society. Vol. 67, Pg. 905, 1945