Basic Information | Post buying leads | Suppliers |
Name |
Benzene,2-(2-isothiocyanatoethyl)-1,4-dimethoxy- |
EINECS | N/A |
CAS No. | 56771-74-5 | Density | 1.08 g/cm3 |
PSA | 62.91000 | LogP | 2.34910 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H13NO2S | Boiling Point | 357.7 °C at 760 mmHg |
Molecular Weight | 223.296 | Flash Point | 170.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2,5-Dimethoxyphenethyl isothiocyanate; |
The Benzene, 2-(2-isothiocyanatoethyl)-1, 4-dimethoxy-, with the CAS registry number 56771-74-5, is also known as 2, 5-Dimethoxyphenethyl isothiocyanate. This chemical's molecular formula is C11H13NO2S and molecular weight is 223.29. What's more, its IUPAC name is 2-(2-Isothiocyanatoethyl)-1, 4-dimethoxybenzene.
Physical properties about Benzene, 2-(2-isothiocyanatoethyl)-1, 4-dimethoxy- are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 207.28; (6)ACD/BCF (pH 7.4): 207.28; (7)ACD/KOC (pH 5.5): 1584.17; (8)ACD/KOC (pH 7.4): 1584.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 62.91 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 63.47 cm3; (15)Molar Volume: 205.8 cm3; (16)Polarizability: 25.16×10-24 cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 170.1 °C; (20)Enthalpy of Vaporization: 57.93 kJ/mol; (21)Boiling Point: 357.7 °C at 760 mmHg; (22)Vapour Pressure: 5.54E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\CCc1cc(OC)ccc1OC
(2) InChI: InChI=1/C11H13NO2S/c1-13-10-3-4-11(14-2)9(7-10)5-6-12-8-15/h3-4,7H,5-6H2,1-2H3
(3) InChIKey: QYVVYOAJVPHNPR-UHFFFAOYAM