2(3H)-Benzothiazolone,6-fluoro- supplier

Name
6-FLUORO-2(3H)-BENZOTHIAZOLONE
EINECS
CAS No. 63754-96-1
Article Data6
CAS DataBase
Density 1.474 g/cm³
Solubility
Melting Point 188.4 °C
Formula C₇H₄FNOS
Boiling Point
Molecular Weight 169.179
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-Fluoro-1,3-benzothiazol-2(3H)-one;6-Fluoro-2(3H)-benzothiazolone;6-Fluorobenzothiazolin-2-one;
PSA 61.10000
LogP 1.72870

2(3H)-Benzothiazolone,6-fluoro- Specification

The 2(3H)-Benzothiazolone,6-fluoro-, with the CAS registry number 63754-96-1, is also known as 6-Fluoro-benzothiazol-2-one. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C₇H₄FNOS and molecular weight is 168.999763. Its IUPAC name is called 6-fluoro-3H-1,3-benzothiazol-2-one. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of 2(3H)-Benzothiazolone,6-fluoro-: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.02; (6)ACD/BCF (pH 7.4): 13.84; (7)ACD/KOC (pH 5.5): 230.41; (8)ACD/KOC (pH 7.4): 227.37; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)Index of Refraction: 1.63; (12)Molar Refractivity: 40.83 cm³; (13)Molar Volume: 114.7 cm³; (14)Surface Tension: 50.2 dyne/cm; (15)Density: 1.474 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1F)SC(=O)N2
(2)InChI: InChI=1S/C7H4FNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(3)InChIKey: HCFZOCSVSDAYQF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1650mg/kg (1650mg/kg)		German Offenlegungsschrift Patent Document. Vol. #3016816,

Product Name

6-FLUORO-2(3H)-BENZOTHIAZOLONE

2(3H)-Benzothiazolone,6-fluoro- Specification

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