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Name |
3,4-(Methylenedioxy)thiophenol |
EINECS | N/A |
CAS No. | 5274-08-8 | Density | 1.361 g/cm3 |
PSA | 57.26000 | LogP | 1.70400 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H6O2S | Boiling Point | 252.8 °C at 760 mmHg |
Molecular Weight | 154.19 | Flash Point | 106.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3,4-(METHYLENEDIOXY)THIOPHENOL;1,3-Benzodioxole-5-thiol |
Article Data | 6 |
The 3,4-(Methylenedioxy)thiophenol, with the CAS registry number 5274-08-8, has the molecular formula C7H6O2S. What's more, its molecular weight is 154.19. Its systematic name is called 1,3-Benzodioxole-5-thiol.
Physical properties about this chemical are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 41.34; (6)ACD/BCF (pH 7.4): 5.29; (7)ACD/KOC (pH 5.5): 486.79; (8)ACD/KOC (pH 7.4): 62.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 40.58 cm3; (14)Molar Volume: 113.2 cm3; (15)Surface Tension: 57 dyne/cm; (16)Density: 1.361 g/cm3; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 47.03 kJ/mol; (19)Boiling Point: 252.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0302 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O1c2ccc(S)cc2OC1
(2)InChI: InChI=1/C7H6O2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-3,10H,4H2
(3)InChIKey: RYUKSOMAQSVSMH-UHFFFAOYAA