5-isothiocyanato-2H-1,3-benzodioxole

• ChemBase ID: 8564
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: C(=Nc1cc2c(OCO2)cc1)=S
• Canonical SMILES: S=C=Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
• InChIKey: UVVSPZKAEJHDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-isothiocyanato-2H-1,3-benzodioxole
• Synonyms: 5-isothiocyanato-1,3-benzodioxole; 5-isothiocyanatobenzo[d][1,3]dioxole; 3,4-Methylenedioxyphenyl isothiocyanate; 5-Isothiocyanato-1,3-benzodioxole; 3,4-(Methylenedioxy)phenyl isothiocyanate; 1,3-Benzodioxol-5-yl isothiocyanate

Database IDs

• CAS Number: 113504-93-1
• MDL Number: MFCD00066321
• PubChem SID: 160971871
• PubChem CID: 123593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6183028
• LogD (pH = 7.4): 2.6183045
• Log P: 2.6183045
• Molar Refractivity: 48.8878 cm^3
• Polarizability: 18.487007 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C
• Boiling Point: 136-137°C/5mm; 137°C/5mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Lachrymatory/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%