1-[4-(hydroxymethyl)phenyl]cyclopropane-1-carbonitrile

• ChemBase ID: 247642
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C1(CC1)(C#N)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C1(CC1)C#N
• InChI: InChI=1S/C11H11NO/c12-8-11(5-6-11)10-3-1-9(7-13)2-4-10/h1-4,13H,5-7H2
• InChIKey: ZMUCKLGXCOODHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)phenyl]cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-[4-(hydroxymethyl)phenyl]cyclopropane-1-carbonitrile
• Synonyms: 1-[4-(hydroxymethyl)phenyl]cyclopropane-1-carbonitrile

Database IDs

• MDL Number: MFCD19692733
• PubChem SID: 164303552
• PubChem CID: 71758270

CALCULATED PROPERTIES

• Acid pKa: 15.00297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5368679
• LogD (pH = 7.4): 1.5368679
• Log P: 1.5368679
• Molar Refractivity: 50.4341 cm^3
• Polarizability: 19.256428 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%