2-[1-(hydroxymethyl)cyclopropyl]acetonitrile

• ChemBase ID: 92454
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: OCC1(CC#N)CC1
• Canonical SMILES: OCC1(CC1)CC#N
• InChI: InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2
• InChIKey: WYOMLUMUVAPMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
• IUPAC Traditional name: 2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
• Synonyms: 2-[1-(hydroxymethyl)cyclopropyl]acetonitrile; [1-(Cyanomethyl)cycloprop-1-yl]methanol; 1-(Cyanomethyl)-1-(hydroxymethyl)cyclopropane; [1-(Hydroxymethyl)cycloprop-1-yl]acetonitrile 97%

Database IDs

• CAS Number: 152922-71-9
• MDL Number: MFCD08235273
• PubChem SID: 162079152
• PubChem CID: 9964076

CALCULATED PROPERTIES

• Acid pKa: 15.076156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17772318
• LogD (pH = 7.4): -0.17772318
• Log P: -0.17772318
• Molar Refractivity: 29.8471 cm^3
• Polarizability: 11.528167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.307

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%