3,4-(METHYLENEDIOXY)BENZYL ISOTHIOCYANATE

The 1,3-Benzodioxole,5-(isothiocyanatomethyl)-, with the CAS registry number 4430-47-1, is also known as 3,4-(Methylenedioxy)benzyl isothiocyanate. This chemical's molecular formula is C₉H₇NO₂S and molecular weight is 193.22. What's more, its systematic name is 5-(Isothiocyanatomethyl)-1,3-benzodioxole. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from sunlight.

Physical properties of 1,3-Benzodioxole,5-(isothiocyanatomethyl)- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.38; (6)ACD/BCF (pH 7.4): 90.38; (7)ACD/KOC (pH 5.5): 874.54; (8)ACD/KOC (pH 7.4): 874.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.91 Å²; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 52.08 cm³; (15)Molar Volume: 146.7 cm³; (16)Polarizability: 20.64×10^-24 cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 147.6 °C; (20)Enthalpy of Vaporization: 53.97 kJ/mol; (21)Boiling Point: 320.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000596 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CN=C=S
(2)InChI: InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
(3)InChIKey: PUJWRDBPAFJUJW-UHFFFAOYSA-N