2-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 42093
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1(c2c(O)cccc2)cccc1
• Canonical SMILES: Oc1ccccc1n1cccc1
• InChI: InChI=1S/C10H9NO/c12-10-6-2-1-5-9(10)11-7-3-4-8-11/h1-8,12H
• InChIKey: NZABOAAWARHJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-(pyrrol-1-yl)phenol
• Synonyms: 2-(1H-Pyrrol-1-yl)benzenol

Database IDs

• CAS Number: 32277-91-1
• MDL Number: MFCD00128327
• PubChem SID: 162046856
• PubChem CID: 712334

CALCULATED PROPERTIES

• Acid pKa: 10.337907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2773938
• LogD (pH = 7.4): 2.2769005
• Log P: 2.2774
• Molar Refractivity: 57.7913 cm^3
• Polarizability: 18.94793 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%