[2-(1H-pyrrol-1-yl)phenyl]methanol

• ChemBase ID: 77202
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1(c2c(cccc2)CO)cccc1
• Canonical SMILES: OCc1ccccc1n1cccc1
• InChI: InChI=1S/C11H11NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-8,13H,9H2
• InChIKey: PMFMGYSILUCETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrrol-1-yl)phenyl]methanol
• IUPAC Traditional name: [2-(pyrrol-1-yl)phenyl]methanol
• Synonyms: [2-(1H-Pyrrol-1-yl)phenyl]methanol; 2-(1H-Pyrrol-1-yl)benzyl alcohol 97%; [2-(1H-pyrrol-1-yl)phenyl]methanol

Database IDs

• CAS Number: 61034-86-4
• MDL Number: MFCD04115123
• PubChem SID: 162042075
• PubChem CID: 7016493

CALCULATED PROPERTIES

• Acid pKa: 15.173318
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1674147
• LogD (pH = 7.4): 2.1674147
• Log P: 2.1674147
• Molar Refractivity: 62.6263 cm^3
• Polarizability: 20.801727 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C
• Boiling Point: 104°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%; 98%