Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzo[b]thiophene-2-carboxylicacid, 5-nitro- |
EINECS | N/A |
CAS No. | 6345-55-7 | Density | 1.624 g/cm3 |
PSA | 111.36000 | LogP | 3.03090 |
Solubility | N/A | Melting Point |
239-241 °C |
Formula | C9H5NO4S | Boiling Point | 473.6 °C at 760 mmHg |
Molecular Weight | 223.209 | Flash Point | 240.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | R36/37/38:Irritating to eyes, respiratory system and skin.; | |
Synonyms |
5-Nitrobenzo[b]thiophene-2-carboxylic acid; |
Article Data | 26 |
The Benzo[b]thiophene-2-carboxylicacid, 5-nitro-, with the CAS registry number 6345-55-7, is also known as 5-Nitrobenzo[b]thiophene-2-carboxylic acid. This chemical's molecular formula is C9H5NO4S and molecular weight is 223.2053. What's more, its systematic name is called 5-Nitro-1-benzothiophene-2-carboxylic acid.
Physical properties about Benzo[b]thiophene-2-carboxylicacid, 5-nitro- are: (1)ACD/LogP: 2.60; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 100.36 Å2; (12)Index of Refraction: 1.749; (13)Molar Refractivity: 55.95 cm3; (14)Molar Volume: 137.3 cm3; (15)Polarizability: 22.18×10-24 cm3 ; (16)Surface Tension: 80.7 dyne/cm; (17)Density: 1.624 g/cm3; (18)Flash Point: 240.2 °C; (19)Enthalpy of Vaporization: 77.62 kJ/mol; (20)Boiling Point: 473.6 °C at 760 mmHg; (21)Vapour Pressure: 8.93E-10 mmHg at 25 °C; (22)Melting Point: 239-241 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cc1c(sc(c1)C(=O)O)cc2
(2) InChI: InChI=1/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
(3) InChIKey: ZGSMHACHDULBBY-UHFFFAOYAY