ethyl 4-isothiocyanatobenzoate

• ChemBase ID: 24792
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C(=Nc1ccc(C(=O)OCC)cc1)=S
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
• InChIKey: MLOJHUCMCKBDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-isothiocyanatobenzoate
• IUPAC Traditional name: ethyl 4-isothiocyanatobenzoate
• Synonyms: Ethyl 4-isothiocyanatobenzoate; 4-(Ethoxycarbonyl)phenyl isothiocyanate; Ethyl 4-isothiocyanatobenzoate; 4-ETHOXYCARBONYLPHENYLISOTHIOCYANATE; 4-(乙氧羰基)苯基硫代异氰酸酯

Database IDs

• CAS Number: 1205-06-7
• EC Number: 214-880-0
• MDL Number: MFCD00022058
• Beilstein Number: 2213400
• PubChem SID: 160988099
• PubChem CID: 71003

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.3553553
• LogD (pH = 7.4): 3.355356
• Log P: 3.355356
• Molar Refractivity: 59.8948 cm^3
• Polarizability: 22.280901 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 52-56°C
• Boiling Point: 123-127°C/1mm

Safety Information

• Storage Warning: IRRITANT; 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%

DETAILS

MP Biomedicals - 05214905

MP Biomedicals Rare Chemical collection