4-phenylmorpholine

• ChemBase ID: 69005
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1(CCOCC1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2
• InChIKey: FHQRDEDZJIFJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylmorpholine
• IUPAC Traditional name: N-phenylmorpholine
• Synonyms: 4-Phenylmorpholine; 4-Phenylmorpholine; 4-苯基吗啉

Database IDs

• CAS Number: 92-53-5
• EC Number: 202-164-0
• MDL Number: MFCD00006166
• PubChem SID: 24852668; 162034735
• PubChem CID: 62339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8627522
• LogD (pH = 7.4): 1.8627888
• Log P: 1.8627893
• Molar Refractivity: 49.5611 cm^3
• Polarizability: 18.800308 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54 °C(lit.)
• Boiling Point: 165-170 °C/45 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Vapor Pressure: <0.1 mmHg ( 20 °C)
• Vapor Density: 5.63 (vs air)

Safety Information

• Storage Warning: IRRITANT
• RTECS: QE8575000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24
• Safety Statements: 36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H319
• GHS Precautionary statements: P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H13NO

DETAILS

Sigma Aldrich - 211338

Packaging
100, 500 g in glass bottle