1-(hydroxymethyl)cyclopropane-1-carbonitrile

• ChemBase ID: 38112
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1CC1(C#N)CO
• Canonical SMILES: OCC1(CC1)C#N
• InChI: InChI=1S/C5H7NO/c6-3-5(4-7)1-2-5/h7H,1-2,4H2
• InChIKey: QMCQBAJOOAMKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(hydroxymethyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(Hydroxymethyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 98730-77-9
• MDL Number: MFCD11042632
• PubChem SID: 161001419
• PubChem CID: 22028207

CALCULATED PROPERTIES

• Acid pKa: 14.432023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11035748
• LogD (pH = 7.4): -0.11035752
• Log P: -0.11035748
• Molar Refractivity: 25.2979 cm^3
• Polarizability: 9.697537 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false