1-isothiocyanato-4-methoxybenzene

• ChemBase ID: 86946
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: N(=C=S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N=C=S
• InChI: InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3
• InChIKey: VRPQCVLBOZOYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-4-methoxybenzene
• Synonyms: 4-Isothiocyanatoanisole; 4-Methoxyphenyl isothiocyanate

Database IDs

• CAS Number: 2284-20-0
• MDL Number: MFCD00011676
• PubChem SID: 162074062
• PubChem CID: 75293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8373973
• LogD (pH = 7.4): 2.8373997
• Log P: 2.8373997
• Molar Refractivity: 49.5841 cm^3
• Polarizability: 18.54537 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18°C
• Boiling Point: 280-281°C/760mm
• Density: 1.196
• Refractive Index: 1.6530

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive

Product Information

• Purity: 97%