2-(2-isothiocyanatoethyl)-1,4-dimethoxybenzene

• ChemBase ID: 52102
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C(Cc1c(ccc(c1)OC)OC)N=C=S
• Canonical SMILES: COc1ccc(cc1CCN=C=S)OC
• InChI: InChI=1S/C11H13NO2S/c1-13-10-3-4-11(14-2)9(7-10)5-6-12-8-15/h3-4,7H,5-6H2,1-2H3
• InChIKey: QYVVYOAJVPHNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-isothiocyanatoethyl)-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-(2-isothiocyanatoethyl)-1,4-dimethoxybenzene
• Synonyms: 2,5-Dimethoxyphenethyl isothiocyanate

Database IDs

• CAS Number: 56771-74-5
• MDL Number: MFCD01310813
• PubChem SID: 162056865
• PubChem CID: 592030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7674417
• LogD (pH = 7.4): 2.7674417
• Log P: 2.7674417
• Molar Refractivity: 63.6231 cm^3
• Polarizability: 24.685 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.16

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%