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| CAS No.: | 6265-55-0 |
|---|---|
| Name: | 4-(2-benzothiazolyl)-pheno |
| Molecular Structure: | |
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| Formula: | C13H9NOS |
| Molecular Weight: | 227.287 |
| Synonyms: | Phenol,p-2-benzothiazolyl- (6CI,8CI);2-(4-Hydroxyphenyl)benzothiazole;2-(4'-Hydroxyphenyl)benzothiazole;2-(p-Hydroxyphenyl)benzothiazole;4-(Benzothiazol-2-yl)phenol;NSC 33004; |
| Density: | 1.337 g/cm3 |
| Boiling Point: | 418.716 °C at 760 mmHg |
| Flash Point: | 207.032 °C |
| PSA: | 61.36000 |
| LogP: | 3.66890 |
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Specification
The CAS register number of Phenol,4-(2-benzothiazolyl)- is 6265-55-0. It also can be called as 2-(4-Hydroxyphenyl)benzothiazole and the IUPAC name about this chemical is 4-(3H-1,3-benzothiazol-2-ylidene)cyclohexa-2,5-dien-1-one. The molecular formula about this chemical is C13H9NOS and the molecular weight is 227.28.
Physical properties about Phenol,4-(2-benzothiazolyl)- are: (1)ACD/LogP: 3.66; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 536; (5)ACD/BCF (pH 7.4): 490; (6)ACD/KOC (pH 5.5): 3125; (7)ACD/KOC (pH 7.4): 2854; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 61.36 Å2; (12)Index of Refraction: 1.719; (13)Molar Refractivity: 67.045 cm3; (14)Molar Volume: 169.967 cm3; (15)Polarizability: 26.579x10-24cm3; (16)Surface Tension: 61.92 dyne/cm; (17)Density: 1.337 g/cm3; (18)Flash Point: 207.032 °C; (19)Enthalpy of Vaporization: 69.837 kJ/mol; (20)Boiling Point: 418.716 °C at 760 mmHg.
Preparation: this chemical can be prepared by 2-(4-methoxy-phenyl)-benzothiazole. This reaction will need reagents of 2-aminothiophenol, K2CO3, 1-methyl-2-pyrrolidinone. This reaction needs heating. The reaction time is 15 mins. The yield is about 90%.
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Uses of Phenol,4-(2-benzothiazolyl)-: it can be used to produce 2-[p-(2-hydroxyethoxy)phenyl]benzothiazole with 2-chloro-ethanol. This reaction will need reagent of NaOH and solvent of dimethylsulfoxide. The reaction time is 6 hours with reaction temperature of 140 °C. The yield is about 84%.
![Phenol,4-(2-benzothiazolyl)- can be used to produce 2-[p-(2-hydroxyethoxy)phenyl]benzothiazole with 2-chloro-ethanol.](/UserFilesUpload/Uses of Phenol,4-(2-benzothiazolyl)-.png)
You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)c2nc3ccccc3s2
(2)InChI: InChI=1/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
(3)InChIKey: ODMDLCWSMSFWCW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
(5)Std. InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 8gm/kg (8000mg/kg) | Antibiotics and Chemotherapy Vol. 8, Pg. 33, 1958. |