ethyl 3-isothiocyanatobenzoate

• ChemBase ID: 51954
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(cc(ccc1)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1cccc(c1)N=C=S
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-4-3-5-9(6-8)11-7-14/h3-6H,2H2,1H3
• InChIKey: MCHONYMFRSKTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isothiocyanatobenzoate
• IUPAC Traditional name: ethyl 3-isothiocyanatobenzoate
• Synonyms: 3-Ethoxycarbonylphenyl isothiocyanate

Database IDs

• CAS Number: 3137-84-6
• MDL Number: MFCD00060375
• PubChem SID: 162056717
• PubChem CID: 520524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3553553
• LogD (pH = 7.4): 3.355356
• Log P: 3.355356
• Molar Refractivity: 59.8948 cm^3
• Polarizability: 22.28084 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/1mm
• Density: 1.18

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%