5-CHLOROBENZOXAZOLE

The Benzoxazole, 5-chloro-, with CAS registry number 17200-29-2, belongs to the following product categories: (1)Oxazole & Isoxazole; (2)Building Blocks; (3)Halogenated Heterocycles; (4)Heterocyclic Building Blocks; (5)Oxazoles. It has the systematic name of 5-chloro-1,3-benzoxazole. This chemical is a kind of yellowish-orange crystalline chunks. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₇H₄ClNO.

Physical properties of Benzoxazole, 5-chloro-: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 26.96; (6)ACD/BCF (pH 7.4): 26.96; (7)ACD/KOC (pH 5.5): 367.86; (8)ACD/KOC (pH 7.4): 367.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 39.38 cm³; (15)Molar Volume: 111.5 cm³; (16)Polarizability: 15.61×10^-24cm³; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.377 g/cm³; (19)Flash Point: 90.7 °C; (20)Enthalpy of Vaporization: 44.4 kJ/mol; (21)Boiling Point: 226.3 °C at 760 mmHg; (22)Vapour Pressure: 0.124 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-chloro-benzooxazol-2-ylamine. This reaction will need reagents NO, O₂, tetrahydrofuran. The yield is about 45%.

When you are using this chemical, please be cautious about it as the following:
The Benzoxazole, 5-chloro- irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2ncoc2cc1
(2)InChI: InChI=1/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
(3)InChIKey: VWMQXAYLHOSRKA-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
(5)Std. InChIKey: VWMQXAYLHOSRKA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	530mg/kg (530mg/kg)		Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.
mouse	LD50	oral	1gm/kg (1000mg/kg)		Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.
rat	LD50	oral	650mg/kg (650mg/kg)		Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 338, 1964.