tert-butyl 3-isothiocyanatopropanoate

• ChemBase ID: 52058
• Molecular Formular: C8H13NO2S
• Molecular Mass: 187.25932
• Monoisotopic Mass: 187.06669966
• SMILES: C(=O)(CCN=C=S)OC(C)(C)C
• Canonical SMILES: S=C=NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)4-5-9-6-12/h4-5H2,1-3H3
• InChIKey: HEWUEFIMRQQSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-isothiocyanatopropanoate
• IUPAC Traditional name: tert-butyl 3-isothiocyanatopropanoate
• Synonyms: tert-Butyl 3-isothiocyanatopropionate

Database IDs

• CAS Number: 172422-02-5
• MDL Number: MFCD01869157
• PubChem SID: 162056821
• PubChem CID: 2757291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9844998
• LogD (pH = 7.4): 1.9844998
• Log P: 1.9844998
• Molar Refractivity: 50.6878 cm^3
• Polarizability: 20.108835 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/1mm
• Density: 1.05

Safety Information

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

Product Information

• Purity: 99%