Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Propane,1-isothiocyanato-3-methoxy- |
EINECS | -0 |
CAS No. | 17702-11-3 | Density | 0.99 g/cm3 |
PSA | 53.68000 | LogP | 1.12570 |
Solubility | N/A | Melting Point |
N/A |
Formula | C5H9NOS | Boiling Point | 197.2 °C at 760 mmHg |
Molecular Weight | 131.199 | Flash Point | 73.1 °C |
Transport Information | UN 2810 | Appearance | clear colorless to light yellow liquid |
Safety | 26-39 | Risk Codes | 36/37 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Isothiocyanicacid, 3-methoxypropyl ester (8CI);Ether, 3-isothiocyanatopropyl methyl;1-Isothiocyanato-3-methoxypropane;3-Methoxypropyl isothiocyanate; |
Article Data | 5 |
The Propane,1-isothiocyanato-3-methoxy-, with the CAS registry number 17702-11-3, has the systematic name of 1-isothiocyanato-3-methoxypropane. It is a kind of clear colorless to light yellow liquid, and the molecular formula of the chemical is C5H9NOS.
The characteristics of Propane,1-isothiocyanato-3-methoxy- are as followings: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 4.53; (6)ACD/BCF (pH 7.4): 4.53; (7)ACD/KOC (pH 5.5): 102.57; (8)ACD/KOC (pH 7.4): 102.57; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.68 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 37.16 cm3; (15)Molar Volume: 131.6 cm3; (16)Polarizability: 14.73×10-24cm3; (17)Surface Tension: 29.7 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 73.1 °C; (20)Enthalpy of Vaporization: 41.57 kJ/mol; (21)Boiling Point: 197.2 °C at 760 mmHg; (22)Vapour Pressure: 0.538 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes and respiratory system . Therefore, you had better take the following instructions: Wear suitable protective eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N/CCCOC
(2)InChI: InChI=1/C5H9NOS/c1-7-4-2-3-6-5-8/h2-4H2,1H3
(3)InChIKey: UKVFWFDXYBLOLU-UHFFFAOYAR