4-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 76563
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1(c2ccc(cc2)O)cccc1
• Canonical SMILES: Oc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H9NO/c12-10-5-3-9(4-6-10)11-7-1-2-8-11/h1-8,12H
• InChIKey: SSRBBYUGRMSIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 4-(pyrrol-1-yl)phenol
• Synonyms: 1-(4-Hydroxyphenyl)-1H-pyrrole; 4-(1H-Pyrrol-1-yl)phenol; 4-(1H-Pyrrol-1-yl)phenol; 4-(1-吡咯)苯酚

Database IDs

• CAS Number: 23351-09-9
• EC Number: 245-600-5
• MDL Number: MFCD00216556
• PubChem SID: 24851629; 162041467
• PubChem CID: 90072

CALCULATED PROPERTIES

• Acid pKa: 11.091846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2773988
• LogD (pH = 7.4): 2.277312
• Log P: 2.2774
• Molar Refractivity: 57.7913 cm^3
• Polarizability: 18.940578 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NO

DETAILS

Sigma Aldrich - 194069

Packaging
1, 5 g in glass bottle