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2(3H)-Benzoxazolethione,5-chloro- (22876-19-3)

Identification
Name:2(3H)-Benzoxazolethione,5-chloro-
Synonyms:2-Benzoxazolethiol,5-chloro- (7CI);2-Benzoxazolinethione, 5-chloro- (6CI,8CI);2-Mercapto-5-chlorobenzoxazole;5-Chloro-1,3-benzoxazole-2-thiol;5-Chloro-2(3H)-benzoxazolethione;5-Chloro-2-benzoxazolethiol;5-Chloro-2-benzoxazolinethione;5-Chloro-2-mercaptobenzoxazole;5-Chloro-2-thioxobenzoxazoline;NSC 26187;
CAS:22876-19-3
Molecular Formula: C7H4ClNOS
Molecular Weight: 185.63
InChI: InChI=1/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
Molecular Structure: (C7H4ClNOS) 2-Benzoxazolethiol,5-chloro- (7CI);2-Benzoxazolinethione, 5-chloro- (6CI,8CI);2-Mercapto-5-chloroben...
Properties
Melting Point: 280-285 ºC
Flash Point: 122.4°C
Boiling Point: 278.7°Cat760mmHg
Density:1.57g/cm3
Refractive index:1.723
Specification:

The 5-Chlorobenzooxazole-2-thiol, with the CAS registry number 22876-19-3, has the systematic name of 5-chloro-1,3-benzoxazole-2-thiol. The molecular formula of the chemical is C7H4ClNOS. And it belongs to the following product categories: Isoxazoles, Oxadiazoles, Oxazoles; OxazolesHeterocyclic Building Blocks; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Oxazoles.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 0.25; (5)ACD/BCF (pH 5.5): 1.08; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.38; (8)ACD/KOC (pH 7.4): 1.29; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 46.66 cm3; (15)Molar Volume: 117.7 cm3; (16)Polarizability: 18.49×10-24cm3; (17)Surface Tension: 73.5 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 122.4 °C; (20)Enthalpy of Vaporization: 51.73 kJ/mol; (21)Boiling Point: 278.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0042 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin and harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc1c(OC(=S)N1)cc2
(2)InChI: InChI=1/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
(3)InChIKey: BOBIZYYFYLLRAH-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 120mg/kg (120mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 337, 1964.
rat LD50 oral 1gm/kg (1000mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 339, 1964.

Flash Point: 122.4°C
Safety Data
Hazard Symbols Xn: Harmful
 

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