2-chloro-4-isothiocyanato-1-methoxybenzene

• ChemBase ID: 268638
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: C(=Nc1cc(c(cc1)OC)Cl)=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(10-5-12)4-7(8)9/h2-4H,1H3
• InChIKey: VEUNXTRDWRHQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isothiocyanato-1-methoxybenzene
• IUPAC Traditional name: 2-chloro-4-isothiocyanato-1-methoxybenzene
• Synonyms: 2-chloro-4-isothiocyanato-1-methoxybenzene

Database IDs

• MDL Number: MFCD09901295
• PubChem SID: 164324548
• PubChem CID: 13238011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4414427
• LogD (pH = 7.4): 3.4414444
• Log P: 3.4414444
• Molar Refractivity: 54.3889 cm^3
• Polarizability: 20.429148 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.978

Product Information

• Purity: 95%