1-(isothiocyanatomethyl)-4-methoxybenzene

• ChemBase ID: 118529
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: C(=S)=NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN=C=S
• InChI: InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
• InChIKey: IMFQYAJJXFXVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-4-methoxybenzene
• Synonyms: 1-(isothiocyanatomethyl)-4-methoxybenzene; 1-(Isothiocyanatomethyl)-4-methoxy-benzene; Isothiocyanic Acid p-Methoxybenzyl Ester; α-Isothiocyanato-p-methoxytoluene; 4-Methoxybenzyl Isothiocyanate

Database IDs

• CAS Number: 3694-57-3
• MDL Number: MFCD00041117
• PubChem SID: 162098070
• PubChem CID: 123197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.636452
• LogD (pH = 7.4): 2.636452
• Log P: 2.636452
• Molar Refractivity: 52.4049 cm^3
• Polarizability: 20.410357 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Colourless Liquid
• Partition Coefficient: 2.49

Product Information

• Purity: 95+%
• Classification: Genuine Natural Compounds