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

• ChemBase ID: 308294
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1(c2c(cc(cc2)O)C)cccc1
• Canonical SMILES: Oc1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C11H11NO/c1-9-8-10(13)4-5-11(9)12-6-2-3-7-12/h2-8,13H,1H3
• InChIKey: ANIQGOBXYWPCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 3-methyl-4-(pyrrol-1-yl)phenol
• Synonyms: 3-methyl-4-(1H-pyrrol-1-yl)phenol

Database IDs

• CAS Number: 137352-74-0
• MDL Number: MFCD10686603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1446197
• LogD (pH = 7.4): 3.144553
• Log P: 3.1446204
• Molar Refractivity: 62.8325 cm^3
• Polarizability: 20.70623 Å^3
• Polar Surface Area: 25.16 Å^2