ethyl 4-isothiocyanatobutanoate

• ChemBase ID: 51957
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: C(=O)(CCCN=C=S)OCC
• Canonical SMILES: CCOC(=O)CCCN=C=S
• InChI: InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3
• InChIKey: FAGABVVHWPYGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-isothiocyanatobutanoate
• IUPAC Traditional name: ethyl 4-isothiocyanatobutanoate
• Synonyms: Ethyl 4-isothiocyanatobutyrate

Database IDs

• CAS Number: 17126-65-7
• MDL Number: MFCD00041135
• PubChem SID: 162056720
• PubChem CID: 123372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5760093
• LogD (pH = 7.4): 1.5760093
• Log P: 1.5760093
• Molar Refractivity: 46.3858 cm^3
• Polarizability: 18.270725 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88°C/3mm
• Density: 1.09

Safety Information

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

Product Information

• Purity: 98%