CAS No.17402-80-1,3-nitrobenzothiophene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17402-80-1
Name:	3-nitrobenzothiophene
Article Data:	14

Formula:	C₈H₅NO₂S
Molecular Weight:	179.199
Synonyms:	3-Nitrobenzo[b]thiophene;3-Nitrobenzothiophene;NSC 3747;NSC 48511;
Density:	1.435 g/cm³
Boiling Point:	324.6 °C at 760 mmHg
Flash Point:	150.1 °C
PSA:	74.06000
LogP:	3.33270

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Specification

The Benzo[b]thiophene,3-nitro- is an organic compound with the formula C₈H₅NO₂S. The IUPAC name of this chemical is 3-nitro-1-benzothiophene. With the CAS registry number 17402-80-1, it is also named as 3-Nitrobenzo[b]thiophene.

Physical properties about Benzo[b]thiophene,3-nitro- are: (1)ACD/LogP: 4.11; (2)ACD/LogD (pH 5.5): 4.11; (3)ACD/LogD (pH 7.4): 4.11; (4)ACD/BCF (pH 5.5): 782.75; (5)ACD/BCF (pH 7.4): 782.75; (6)ACD/KOC (pH 5.5): 4100.7; (7)ACD/KOC (pH 7.4): 4100.7; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 74.06 Å²; (11)Index of Refraction: 1.714; (12)Molar Refractivity: 49.02 cm³; (13)Molar Volume: 124.8 cm³; (14)Polarizability: 19.43×10^-24cm³; (15)Surface Tension: 61.5 dyne/cm; (16)Density: 1.435 g/cm³; (17)Flash Point: 150.1 °C; (18)Enthalpy of Vaporization: 54.41 kJ/mol; (19)Boiling Point: 324.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000461 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1c2ccccc2sc1
(2)InChI: InChI=1/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
(3)InChIKey: PIZRWAZBFNMVMW-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
(5)Std. InChIKey: PIZRWAZBFNMVMW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	250mg/kg (250mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 63, 1954.
mouse	LDLo	parenteral	600mg/kg (600mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 695, 1955.