4-isothiocyanato-1,2-dimethoxybenzene

• ChemBase ID: 85432
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: N(=C=S)c1cc(c(cc1)OC)OC
• Canonical SMILES: S=C=Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3
• InChIKey: LHPZZVZPOZPDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-isothiocyanato-1,2-dimethoxybenzene
• Synonyms: 3,4-dimethoxyphenyl isothiocyanate

Database IDs

• CAS Number: 33904-04-0
• MDL Number: MFCD00041075
• PubChem SID: 162072548
• PubChem CID: 141856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797268
• LogD (pH = 7.4): 2.6797285
• Log P: 2.6797285
• Molar Refractivity: 56.0473 cm^3
• Polarizability: 21.056757 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%