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

• ChemBase ID: 101913
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: C(=S)=NCc1cc2c(OCO2)cc1
• 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: 1,3-benzodioxol-5-ylmethyl isothiocyanate; 5-(isothiocyanatomethyl)benzo[d][1,3]dioxole

Database IDs

• CAS Number: 4430-47-1
• MDL Number: MFCD00041217
• PubChem SID: 162088264
• 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

Product Information

• Purity: 95%