1-(benzyloxy)-3-isothiocyanatobenzene

• ChemBase ID: 51943
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: c1(cc(ccc1)OCc1ccccc1)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H11NOS/c17-11-15-13-7-4-8-14(9-13)16-10-12-5-2-1-3-6-12/h1-9H,10H2
• InChIKey: QJLFNDXMZQJMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-isothiocyanatobenzene
• Synonyms: 3-Benzyloxyphenyl isothiocyanate; 3-Benzyloxyphenyl isothiocyanate; 3-苯甲氧基异硫氰酸苯酯

Database IDs

• CAS Number: 206559-36-6
• EC Number: 000-000-0
• MDL Number: MFCD00060374
• PubChem SID: 162056706
• PubChem CID: 561446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.561872
• LogD (pH = 7.4): 4.561873
• Log P: 4.561873
• Molar Refractivity: 74.1967 cm^3
• Polarizability: 28.17034 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C; 49-51°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• 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: 97%; 98%