3-(morpholin-4-yl)phenol

• ChemBase ID: 86932
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1(c2cc(ccc2)O)CCOCC1
• Canonical SMILES: Oc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C10H13NO2/c12-10-3-1-2-9(8-10)11-4-6-13-7-5-11/h1-3,8,12H,4-7H2
• InChIKey: BMGSGGYIUOQZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)phenol
• IUPAC Traditional name: 3-(morpholin-4-yl)phenol
• Synonyms: 3-Morpholin-4-ylphenol; 3-morpholinophenol; 4-(3-Hydroxyphenyl)morpholine; 3-(4-Morpholino)phenol; 3-(4-Morpholinyl)phenol; 3-(4-吗啉基)苯酚

Database IDs

• CAS Number: 27292-49-5
• MDL Number: MFCD00051675
• Beilstein Number: 149989
• PubChem SID: 162074048
• PubChem CID: 141343

CALCULATED PROPERTIES

• Acid pKa: 9.766206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5591968
• LogD (pH = 7.4): 1.5573694
• Log P: 1.5592239
• Molar Refractivity: 51.542 cm^3
• Polarizability: 19.40151 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C; 132-134°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%