6-isothiocyanato-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 80485
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: N(=C=S)c1cc2c(cc1)OCCO2
• Canonical SMILES: S=C=Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H7NO2S/c13-6-10-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
• InChIKey: KALNNFRLHRAJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2,3-Dihydro-6-isothiocyanato-1,4-benzodioxine; 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate; 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine

Database IDs

• CAS Number: 141492-50-4
• MDL Number: MFCD00175465
• PubChem SID: 162067605
• PubChem CID: 2776173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5082018
• LogD (pH = 7.4): 2.5082035
• Log P: 2.5082035
• Molar Refractivity: 54.0783 cm^3
• Polarizability: 20.328966 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C
• Hydrophobicity(logP): 3.605

Safety Information

• Storage Warning: Toxic/Harmful/Store under Argon

Product Information

• Purity: 95%; 97%