3-phenylmorpholine

• ChemBase ID: 118449
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1C(c2ccccc2)COCC1
• Canonical SMILES: O1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C10H13NO/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-5,10-11H,6-8H2
• InChIKey: MHZXKVPCJBPNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylmorpholine
• IUPAC Traditional name: 3-phenylmorpholine
• Synonyms: 3-phenylmorpholine hydrochloride; 3-PHENYL-MORPHOLINE; 3-phenylmorpholine

Database IDs

• CAS Number: 138713-44-7
• MDL Number: MFCD09608120; MFCD03840086
• PubChem SID: 162103166
• PubChem CID: 3613837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9510636
• LogD (pH = 7.4): 0.77107644
• Log P: 1.3728613
• Molar Refractivity: 48.0507 cm^3
• Polarizability: 19.191576 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Partition Coefficient: 1.374
• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl