(4-ethylmorpholin-1-ium-1-yl)boranuide

• ChemBase ID: 138609
• Molecular Formular: C6H15BNO
• Molecular Mass: 128.0004
• Monoisotopic Mass: 128.12466951
• SMILES: [BH2-][O+]1CCN(CC1)CC
• Canonical SMILES: CCN1CC[O+](CC1)[BH2-]
• InChI: InChI=1S/C6H16BNO/c1-2-8-3-5-9(7)6-4-8/h2-6H2,1,7H3
• InChIKey: ZKPIOTPHFVWGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylmorpholin-1-ium-1-yl)boranuide
• IUPAC Traditional name: (4-ethylmorpholin-1-ium-1-yl)boranuide
• Synonyms: 4-Ethylmorpholineborane; Borane 4-ethylmorpholine complex; 4-乙基吗啉硼烷; 硼烷 4-乙基吗啉络合物

Database IDs

• CAS Number: 88996-22-9
• MDL Number: MFCD00012433
• PubChem SID: 162232862
• PubChem CID: 55252072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3011124
• LogD (pH = 7.4): -1.7095933
• Log P: -1.6932
• Molar Refractivity: 47.707 cm^3
• Polarizability: 17.189144 Å^3
• Polar Surface Area: 16.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125.6 °F; 52 °C
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.468(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-28-37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Empirical Formula (Hill Notation): C6H16BNO