1-(isothiocyanatomethyl)-4-methoxybenzene

• ChemBase ID: 51972
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: C(c1ccc(cc1)OC)N=C=S
• 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: 4-Methoxybenzyl isothiocyanate; 4-Methoxybenzyl isothiocyanate; 4-甲氧基苄基硫代异氰酸酯

Database IDs

• CAS Number: 3694-57-3
• MDL Number: MFCD00041117
• Beilstein Number: 2089549
• PubChem SID: 162056735
• 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

• Boiling Point: 132-133°C/0.7mm; 133°C/0.7mm
• Density: 1.15; 1.150
• Refractive Index: 1.5975

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 98%