4-(isothiocyanatomethyl)-1,2-dimethoxybenzene

• ChemBase ID: 52101
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(c1ccc(c(c1)OC)OC)N=C=S
• Canonical SMILES: S=C=NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3
• InChIKey: MTKPIGBIMQONMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isothiocyanatomethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(isothiocyanatomethyl)-1,2-dimethoxybenzene
• Synonyms: 3,4-Dimethoxybenzyl isothiocyanate

Database IDs

• CAS Number: 14596-50-0
• MDL Number: MFCD00060409
• PubChem SID: 162056864
• PubChem CID: 2758400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4787807
• LogD (pH = 7.4): 2.4787807
• Log P: 2.4787807
• Molar Refractivity: 58.8681 cm^3
• Polarizability: 22.917637 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32°C

Safety Information

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