ethyl 2-isothiocyanatobenzoate

• ChemBase ID: 145889
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: CCOC(=O)c1ccccc1N=C=S
• Canonical SMILES: CCOC(=O)c1ccccc1N=C=S
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3
• InChIKey: TYEPWLJHQLYWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanatobenzoate
• IUPAC Traditional name: ethyl 2-isothiocyanatobenzoate
• Synonyms: Ethyl 2-isothiocyanatobenzoate; Ethyl 2-isothiocyanatobenzoate; 2-(Ethoxycarbonyl)phenyl isothiocyanate; 2-(乙氧基羰基)苯基异硫代氰酸酯; 2-(乙氧基羰基)苯基异硫氰酸酯

Database IDs

• CAS Number: 99960-09-5
• MDL Number: MFCD00041063
• Beilstein Number: 3267738
• PubChem SID: 24871069; 162240089
• PubChem CID: 523235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3553557
• LogD (pH = 7.4): 3.355356
• Log P: 3.355356
• Molar Refractivity: 59.8948 cm^3
• Polarizability: 22.28407 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C/8mm; 150 °C/1 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.201; 1.201 g/mL at 25 °C(lit.)
• Refractive Index: 1.6160; n20/D 1.614(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98+%
• Linear Formula: SCNC6H4CO2C2H5

DETAILS

Sigma Aldrich - 474959

Packaging
1 g in glass bottle