[3-(1H-pyrrol-1-yl)phenyl]methanol

• ChemBase ID: 80724
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1(c2cccc(c2)CO)cccc1
• Canonical SMILES: OCc1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H11NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-8,13H,9H2
• InChIKey: QQXDXYAGEXWXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrrol-1-yl)phenyl]methanol
• IUPAC Traditional name: [3-(pyrrol-1-yl)phenyl]methanol
• Synonyms: [3-(1H-Pyrrol-1-yl)phenyl]methanol

Database IDs

• CAS Number: 83140-94-7
• MDL Number: MFCD03086142
• PubChem SID: 162067844
• PubChem CID: 2776531

CALCULATED PROPERTIES

• Acid pKa: 15.068734
• 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: 20.800264 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%