methyl 3-isothiocyanatobenzoate

• ChemBase ID: 302191
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: COC(=O)c1cccc(c1)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
• InChIKey: NQXFZEJJHPUMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isothiocyanatobenzoate
• IUPAC Traditional name: methyl 3-isothiocyanatobenzoate
• Synonyms: Methyl 3-isothiocyanatobenzoate; 3-(Methoxycarbonyl)phenyl isothiocyanate; 3-甲氧基羰基苯异硫氰酸酯

Database IDs

• CAS Number: 3125-66-4
• EC Number: 000-000-0
• MDL Number: MFCD00041080
• Beilstein Number: 2100452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9985473
• LogD (pH = 7.4): 2.998548
• Log P: 2.998548
• Molar Refractivity: 55.1462 cm^3
• Polarizability: 20.439806 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106°C/0.45m
• Density: 1.230
• Refractive Index: 1.6240

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: P280-P303+P361+P353-P305+P351+P338-P309-P310

Product Information

• Purity: 99%