(2E)-3-phenylprop-2-enecarbonyl isothiocyanate

• ChemBase ID: 52083
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: C(=O)(/C=C/c1ccccc1)N=C=S
• Canonical SMILES: S=C=NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-10(11-8-13)7-6-9-4-2-1-3-5-9/h1-7H/b7-6+
• InChIKey: MIQIHUSOWHSPPO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-enecarbonyl isothiocyanate; 3-phenylprop-2-enecarbonyl isothiocyanate
• IUPAC Traditional name: (2E)-3-phenylprop-2-enecarbonyl isothiocyanate; 3-phenylprop-2-enecarbonyl isothiocyanate
• Synonyms: Cinnamoyl isothiocyanate; 3-phenylprop-2-enoyl isothiocyanate

Database IDs

• CAS Number: 19495-08-0
• MDL Number: MFCD00046813
• PubChem SID: 162056846
• PubChem CID: 5712216

CALCULATED PROPERTIES

• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.741911
• LogD (pH = 7.4): 2.741911
• Log P: 2.741911
• Molar Refractivity: 56.2145 cm^3
• Polarizability: 21.49346 Å^3

PROPERTIES

Physical Property

• Melting Point: 43-45°C

Safety Information

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