ethyl 4-isothiocyanatobenzoate

• ChemBase ID: 91083
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: N(=C=S)c1ccc(cc1)C(=O)OCC
• 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: 4-Ethoxycarbonylphenyl isothiocyanate; Ethyl 4-isothiocyanatobenzoate 98%

Database IDs

• CAS Number: 1205-06-7
• MDL Number: MFCD00022058
• PubChem SID: 162077787
• PubChem CID: 71003

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: 22.280901 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C
• Boiling Point: 123-127°C/1mm

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Moisture Sensitive/Store under Argon/Keep Cold