morpholine-4-carbonitrile

• ChemBase ID: 38158
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: C1CN(CCO1)C#N
• Canonical SMILES: N#CN1CCOCC1
• InChI: InChI=1S/C5H8N2O/c6-5-7-1-3-8-4-2-7/h1-4H2
• InChIKey: BOQOXLAQTDFJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholine-4-carbonitrile
• IUPAC Traditional name: morpholine-4-carbonitrile
• Synonyms: Morpholine-4-carbonitrile; 4-Morpholinecarbonitrile; 4-吗琳甲腈

Database IDs

• CAS Number: 1530-89-8
• EC Number: 216-235-9
• MDL Number: MFCD00006164
• PubChem SID: 24852953; 161001465
• PubChem CID: 73738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.04781449
• LogD (pH = 7.4): -0.04781449
• Log P: -0.04781449
• Molar Refractivity: 30.0215 cm^3
• Polarizability: 10.926081 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-73 °C/0.6 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.109 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H8N2O

DETAILS

Sigma Aldrich - 218529

Packaging
5 g in glass bottle