-
Name
3-nitrobenzothiophene
- EINECS
- CAS No. 17402-80-1
- Article Data14
- CAS DataBase
- Density 1.435 g/cm3
- Solubility
- Melting Point
- Formula C8H5NO2S
- Boiling Point 324.6 °C at 760 mmHg
- Molecular Weight 179.199
- Flash Point 150.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Nitrobenzo[b]thiophene;3-Nitrobenzothiophene;NSC 3747;NSC 48511;
- PSA 74.06000
- LogP 3.33270
Benzo[b]thiophene,3-nitro- 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. |
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