(2R)-oxolane-2-carbonitrile

• ChemBase ID: 151567
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1C[C@@H](OC1)C#N
• Canonical SMILES: N#C[C@H]1CCCO1
• InChI: InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h5H,1-3H2/t5-/m1/s1
• InChIKey: RZZIKHSWRWWPAN-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-oxolane-2-carbonitrile
• IUPAC Traditional name: (2R)-oxolane-2-carbonitrile
• Synonyms: (R)-Tetrahydrofuroic nitrile; (R)-Tetrahydrofurfurylnitrile; (R)-Tetrahydrofuran-2-carbonitrile; (R)-四氢糠基腈; (R)-四氢呋喃-2-腈

Database IDs

• CAS Number: 164472-78-0
• MDL Number: MFCD04974569
• Beilstein Number: 7197285
• PubChem SID: 162245720; 24885496
• PubChem CID: 7204860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27823538
• LogD (pH = 7.4): 0.27823538
• Log P: 0.27823538
• Molar Refractivity: 25.3627 cm^3
• Polarizability: 9.766756 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3273
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-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 3273 3/PG 2

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C5H7NO

DETAILS

Sigma Aldrich - 67948

Packaging
1 g in glass bottle