1,3-diethyl-2-isothiocyanatobenzene

• ChemBase ID: 302174
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: CCc1cccc(c1N=C=S)CC
• Canonical SMILES: CCc1cccc(c1N=C=S)CC
• InChI: InChI=1S/C11H13NS/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
• InChIKey: QDPPZHPTDMQNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-diethyl-2-isothiocyanatobenzene
• Synonyms: 2,6-Diethylphenyl isothiocyanate; 2,6-二乙基苯基异硫氰酸酯

Database IDs

• CAS Number: 25343-69-5
• EC Number: 000-000-0
• MDL Number: MFCD00041069
• Beilstein Number: 2414870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9110484
• LogD (pH = 7.4): 4.9110513
• Log P: 4.9110513
• Molar Refractivity: 62.4053 cm^3
• Polarizability: 23.288288 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C/10mm
• Refractive Index: 1.6005

Safety Information

• Storage Warning: 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: 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%