2-isothiocyanato-1,4-dimethoxybenzene

• ChemBase ID: 268339
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C(=Nc1cc(ccc1OC)OC)=S
• Canonical SMILES: S=C=Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C9H9NO2S/c1-11-7-3-4-9(12-2)8(5-7)10-6-13/h3-5H,1-2H3
• InChIKey: RADQLZMDTYWZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-isothiocyanato-1,4-dimethoxybenzene
• Synonyms: 2-isothiocyanato-1,4-dimethoxybenzene

Database IDs

• MDL Number: MFCD00041059
• PubChem SID: 164324249
• PubChem CID: 142466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797283
• LogD (pH = 7.4): 2.6797285
• Log P: 2.6797285
• Molar Refractivity: 56.0473 cm^3
• Polarizability: 21.057518 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 36°C
• Hydrophobicity(logP): 3.689

Product Information

• Purity: 95%