oxolane-2-carbonitrile

• ChemBase ID: 156080
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1CC(OC1)C#N
• Canonical SMILES: N#CC1CCCO1
• InChI: InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h5H,1-3H2
• InChIKey: RZZIKHSWRWWPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-2-carbonitrile
• IUPAC Traditional name: oxolane-2-carbonitrile
• Synonyms: (S)-Tetrahydrofuroic acid nitrile; (S)-Tetrahydrofurfurylnitrile; (S)-Tetrahydrofuran-2-carbonitrile; oxolane-2-carbonitrile

Database IDs

• CAS Number: 539820-24-1
• MDL Number: MFCD07787008; MFCD04040044
• PubChem SID: 162250218; 24864001
• PubChem CID: 4377949

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

• Hydrophobicity(logP): -0.225

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3273
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 22-36-37-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-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: ≥96.0% (GC); 95%
• Grade: purum
• Optical Purity: enantiomeric ratio: >98:2 (GC)
• Empirical Formula (Hill Notation): C5H7NO