methyl (2S)-2-isothiocyanato-3-phenylpropanoate

• ChemBase ID: 51997
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: N(=C=S)[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)N=C=S
• InChI: InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
• InChIKey: XIAZBEQOUOVUEY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-isothiocyanato-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-isothiocyanato-3-phenylpropanoate
• Synonyms: Methyl L-2-isothiocyanato-3-phenylpropionate

Database IDs

• CAS Number: 68521-58-4
• MDL Number: MFCD09025713
• PubChem SID: 162056760
• PubChem CID: 7016580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.918618
• LogD (pH = 7.4): 2.918618
• Log P: 2.918618
• Molar Refractivity: 61.2957 cm^3
• Polarizability: 24.175205 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C
• Boiling Point: 125°C/1mm

Safety Information

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

Product Information

• Purity: 99%