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Name |
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)- |
EINECS | N/A |
CAS No. | 26176-21-6 | Density | 1.4 g/cm3 |
PSA | 70.47000 | LogP | 3.11580 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H13NO2S | Boiling Point | 460 °C at 760 mmHg |
Molecular Weight | 247.318 | Flash Point | 232 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzo[b]thiophene-3-carboxylicacid, 4,5,6,7-tetrahydro-2-pyrrol-1-yl- (8CI);2-(1H-Pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylicacid; |
Article Data | 2 |
This chemical is called Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-, and its systematic name is 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid. With the molecular formula of C13H13NO2S, its molecular weight is 247.31. The CAS registry number of this chemical is 26176-21-6.
Other characteristics of the Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)- can be summarised as followings: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 9.5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 51.25; (8)ACD/KOC (pH 7.4): 3.31; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.47 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 68.27 cm3; (15)Molar Volume: 176.2 cm3; (16)Polarizability: 27.06×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 232 °C; (20)Enthalpy of Vaporization: 75.93 kJ/mol; (21)Boiling Point: 460 °C at 760 mmHg; (22)Vapour Pressure: 2.94E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1c3c(sc1n2cccc2)CCCC3
2.InChI: InChI=1/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
3.InChIKey: PQZRKVPZZLXACN-UHFFFAOYAV