1-isothiocyanato-2,4-dimethoxybenzene

• ChemBase ID: 74032
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: N(=C=S)c1c(cc(cc1)OC)OC
• Canonical SMILES: S=C=Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3
• InChIKey: CNXSCEPTSXPBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-2,4-dimethoxybenzene
• Synonyms: 2,4-Dimethoxyphenyl isothiocyanate 95%

Database IDs

• CAS Number: 33904-03-9
• MDL Number: MFCD00041058
• PubChem SID: 162038951
• PubChem CID: 2736202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797278
• LogD (pH = 7.4): 2.6797285
• Log P: 2.6797285
• Molar Refractivity: 56.0473 cm^3
• Polarizability: 21.057457 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C
• Boiling Point: 166-167°C/6mm

Safety Information

• Storage Warning: Irritant