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