1-isothiocyanato-2,3-dimethoxybenzene

• ChemBase ID: 28484
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C(=Nc1c(c(OC)ccc1)OC)=S
• Canonical SMILES: S=C=Nc1cccc(c1OC)OC
• InChI: InChI=1S/C9H9NO2S/c1-11-8-5-3-4-7(10-6-13)9(8)12-2/h3-5H,1-2H3
• InChIKey: FSKSRCFNVZOYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2,3-dimethoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-2,3-dimethoxybenzene
• Synonyms: 1-Isothiocyanato-2,3-dimethoxybenzene

Database IDs

• MDL Number: MFCD05668170
• PubChem SID: 160991791
• PubChem CID: 2772282

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: 21.05994 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false