[4-(1H-pyrrol-1-yl)phenyl]methanol

• ChemBase ID: 80764
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1(c2ccc(cc2)CO)cccc1
• Canonical SMILES: OCc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H11NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2
• InChIKey: LQQQPLUFBVYLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrrol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyrrol-1-yl)phenyl]methanol
• Synonyms: [4-(1H-pyrrol-1-yl)phenyl]methanol; [4-(1H-Pyrrol-1-yl)phenyl]methanol; 4-(1H-Pyrrol-1-yl)benzyl alcohol

Database IDs

• CAS Number: 143426-51-1
• MDL Number: MFCD03659708
• PubChem SID: 162067884
• PubChem CID: 599478

CALCULATED PROPERTIES

• Acid pKa: 15.12367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7265
• LogD (pH = 7.4): 1.7265
• Log P: 1.7265
• Molar Refractivity: 62.6263 cm^3
• Polarizability: 20.799904 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%