Name: 6-Chloro-2-benzoxazolethiol
SKU: 22876-20-6

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Basic Information

Molecular Structure:
CAS No.:	22876-20-6
Name:	6-Chloro-2-benzoxazolethiol
Article Data:	24

Formula:	C₇H₄ClNOS
Molecular Weight:	185.634
Synonyms:	2-Benzoxazolinethione,6-chloro- (6CI,8CI);6-Chloro-1,3-benzoxazole-2-thiol;6-Chloro-2(3H)-benzoxazolethione;6-Chloro-2-benzoxazolinethione;6-Chloro-2-mercaptobenzoxazole;6-Chloro-2-thioxobenzoxazoline;
EINECS:	245-282-8
Density:	1.577 g/cm³
Melting Point:	229-232 °C
Boiling Point:	288.898 °C at 760 mmHg
Flash Point:	128.521 °C
Appearance:	yellow to beige crystalline powder or needles
Safety:	24/25
PSA:	64.83000
LogP:	2.76990

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Specification

The IUPAC name of 6-Chloro-2-benzoxazolethiol is 6-chloro-3H-1,3-benzoxazole-2-thione. With the CAS registry number 22876-20-6, it is also named as 2(3H)-Benzoxazolethione,6-chloro-. The product's category is Oxazole & Isoxazole. Besides, it is yellow to beige crystalline powder or needles, which should be stored in closed, cool and dry place. In addition, its molecular formula is C₇H₄ClNOS and molecular weight is 185.63. When you are using this chemical, please avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)EINECS: 245-282-8; (2)ACD/LogP: 2.76; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.76; (5)ACD/LogD (pH 7.4): 2.76; (6)ACD/BCF (pH 5.5): 73.26; (7)ACD/BCF (pH 7.4): 73.16; (8)ACD/KOC (pH 5.5): 752.49; (9)ACD/KOC (pH 7.4): 751.4; (10)#H bond acceptors: 2; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 0; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 46.66 cm³; (15)Molar Volume: 117.7 cm³; (16)Surface Tension: 73.5 dyne/cm; (17)Density: 1.57 g/cm³; (18)Flash Point: 128.5 °C; (19)Melting point: 229-232 °C; (20)Enthalpy of Vaporization: 52.82 kJ/mol; (21)Boiling Point: 288.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00227 mmHg at 25 °C.

Preparation of 6-Chloro-2-benzoxazolethiol: this chemical can be prepared by 6-Chloro-3H-benzooxazol-2-one.

This reaction needs 2,4-Bis<4-methoxyphenyl>1,3,2,4-dithiaphosphetane 2,4-bis-sulfide and Xylene by heating for 3 hours. The yield is 70 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc2ccc1c(OC(=S)N1)c2
(2)InChI: InChI=1/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
(3)InChIKey: HAASPZUBSZGCKU-UHFFFAOYAY