1-ethyl-2-isothiocyanatobenzene

• ChemBase ID: 85831
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N(=C=S)c1ccccc1CC
• Canonical SMILES: S=C=Nc1ccccc1CC
• InChI: InChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
• InChIKey: OVAFDUCMHLFDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-ethyl-2-isothiocyanatobenzene; 2-phenethylisothiocyanate
• Synonyms: 2-Ethylphenyl isothiocyanate; 2-ethylphenyl isothiocyanate; 2-乙基异硫氰酸苯酯; 2-乙基苯基异硫氰酸酯

Database IDs

• CAS Number: 19241-19-1
• EC Number: 000-000-0
• MDL Number: MFCD00041066
• Beilstein Number: 2802909
• PubChem SID: 162072947; 24871193
• PubChem CID: 2796213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9530592
• LogD (pH = 7.4): 3.953061
• Log P: 3.953061
• Molar Refractivity: 52.7631 cm^3
• Polarizability: 19.675215 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125°C/15mm; 249-253 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.076; 1.076 g/mL at 25 °C(lit.)
• Refractive Index: 1.6220; n20/D 1.62(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5C6H4NCS

DETAILS

Sigma Aldrich - 475963

Packaging
5 g in glass bottle