2-[3-(hydroxymethyl)oxetan-3-yl]acetonitrile

• ChemBase ID: 65193
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: O1CC(C1)(CO)CC#N
• Canonical SMILES: OCC1(COC1)CC#N
• InChI: InChI=1S/C6H9NO2/c7-2-1-6(3-8)4-9-5-6/h8H,1,3-5H2
• InChIKey: FQVIUCMKUIUWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)oxetan-3-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(hydroxymethyl)oxetan-3-yl]acetonitrile
• Synonyms: 2-(3-(Hydroxymethyl)oxetan-3-yl)acetonitrile; [3-(Hydroxymethyl)-3-oxetanyl]acetonitrile

Database IDs

• CAS Number: 42941-62-8
• MDL Number: MFCD14586419
• PubChem SID: 162030932
• PubChem CID: 11007909

CALCULATED PROPERTIES

• Acid pKa: 14.934911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.113836
• LogD (pH = 7.4): -1.113836
• Log P: -1.113836
• Molar Refractivity: 31.6886 cm^3
• Polarizability: 12.265506 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H9NO2

DETAILS

Sigma Aldrich - L500224

Other Notes
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