5-Chlorobenzooxazole-2-thiol supplier

Name
5-Chlorobenzooxazole-2-thiol
EINECS
CAS No. 22876-19-3
Article Data55
CAS DataBase
Density 1.577 g/cm³
Solubility
Melting Point 280-285 °C(lit.)
Formula C₇H₄ClNOS
Boiling Point 278.699 °C at 760 mmHg
Molecular Weight 185.634
Flash Point 122.353 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn
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;
PSA 64.83000
LogP 2.76990

5-Chlorobenzooxazole-2-thiol 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.

Product Name

5-Chlorobenzooxazole-2-thiol

5-Chlorobenzooxazole-2-thiol Specification

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