1-isothiocyanato-2-methoxybenzene

• ChemBase ID: 9438
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: C(=Nc1c(OC)cccc1)=S
• Canonical SMILES: S=C=Nc1ccccc1OC
• InChI: InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
• InChIKey: QKAOOWJWWKWWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-2-methoxybenzene
• Synonyms: 2-Methoxyphenyl isothiocyanate; 1-isothiocyanato-2-methoxybenzene

Database IDs

• CAS Number: 3288-04-8
• MDL Number: MFCD00011675
• PubChem SID: 160972745
• PubChem CID: 520599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8373992
• LogD (pH = 7.4): 2.8373997
• Log P: 2.8373997
• Molar Refractivity: 49.5841 cm^3
• Polarizability: 18.548649 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 264-266°C
• Density: 1.196
• Refractive Index: 1.6443

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%