ethyl 3-isothiocyanatobutanoate

• ChemBase ID: 51956
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: C(=O)(CC(C)N=C=S)OCC
• Canonical SMILES: CC(N=C=S)CC(=O)OCC
• InChI: InChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3
• InChIKey: BJPWLYQGLIRJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isothiocyanatobutanoate
• IUPAC Traditional name: ethyl 3-isothiocyanatobutanoate
• Synonyms: Ethyl DL-3-isothiocyanatobutyrate

Database IDs

• CAS Number: 206750-29-0
• MDL Number: MFCD00041107
• PubChem SID: 162056719
• PubChem CID: 559293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7039231
• LogD (pH = 7.4): 1.7039231
• Log P: 1.7039231
• Molar Refractivity: 46.0496 cm^3
• Polarizability: 18.270834 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88°C/5mm
• Density: 1.07

Safety Information

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

Product Information

• Purity: 99%