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

• ChemBase ID: 87003
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: S=C=NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: S=C=NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: GHYFLDWHIVKQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
• Synonyms: 3,4-dimethoxyphenethyl isothiocyanate; 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene

Database IDs

• CAS Number: 21714-25-0
• MDL Number: MFCD00041366
• PubChem SID: 162074119
• PubChem CID: 140856

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: 24.685898 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%