5-(isothiocyanatomethyl)-2H-1,3-benzodioxole

• ChemBase ID: 77538
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: O1c2c(cc(cc2)CN=C=S)OC1
• Canonical SMILES: S=C=NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
• InChIKey: PUJWRDBPAFJUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(isothiocyanatomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(isothiocyanatomethyl)-2H-1,3-benzodioxole
• Synonyms: 3,4-(Methylenedioxy)benzyl isothiocyanate; (1,3-Benzodioxol-5-yl)methyl isocyanate; 5-(Isothiocyanatomethyl)-1,3-benzodioxole; 5-Isothiocyanatomethyl-1,3-benzodioxole; 3,4-(Methylenedioxy)benzyl isothiocyanate; 3,4-(亚甲二氧基)苄基 异硫氰酸酯

Database IDs

• CAS Number: 4430-47-1
• EC Number: 000-000-0
• MDL Number: MFCD00041217
• Beilstein Number: 1428941
• PubChem SID: 162042410
• PubChem CID: 2795371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4173567
• LogD (pH = 7.4): 2.4173567
• Log P: 2.4173567
• Molar Refractivity: 51.7086 cm^3
• Polarizability: 20.345024 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140°C/1mm; 139-140°C/1mm
• Density: 1.32; 1.320
• Refractive Index: 1.6150

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Harmful/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 94%