4-(4-isothiocyanatophenyl)morpholine

• ChemBase ID: 92914
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1(c2ccc(cc2)N=C=S)CCOCC1
• Canonical SMILES: S=C=Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H12N2OS/c15-9-12-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
• InChIKey: AXUXRZZYZBZQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-isothiocyanatophenyl)morpholine
• IUPAC Traditional name: 4-(4-isothiocyanatophenyl)morpholine
• Synonyms: 4-(Morpholin-4-yl)phenyl isothiocyanate; 4-(4-Isothiocyanatophenyl)morpholine

Database IDs

• CAS Number: 51317-66-9
• MDL Number: MFCD00047409
• PubChem SID: 162079612
• PubChem CID: 224862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8846061
• LogD (pH = 7.4): 2.8846142
• Log P: 2.8846145
• Molar Refractivity: 66.624 cm^3
• Polarizability: 24.49143 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-50°C/3mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Air Sensitive/Store under Argon