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

• ChemBase ID: 42695
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: n1(c2cc(c(cc2)O)Cl)cccc1
• Canonical SMILES: Oc1ccc(cc1Cl)n1cccc1
• InChI: InChI=1S/C10H8ClNO/c11-9-7-8(3-4-10(9)13)12-5-1-2-6-12/h1-7,13H
• InChIKey: SCXXHACCWYBPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-chloro-4-(pyrrol-1-yl)phenol
• Synonyms: 2-Chloro-4-(1H-pyrrol-1-yl)benzenol

Database IDs

• MDL Number: MFCD03844861
• PubChem SID: 162047458
• PubChem CID: 2764553

CALCULATED PROPERTIES

• Acid pKa: 9.064296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.795282
• LogD (pH = 7.4): 2.7861173
• Log P: 2.7954
• Molar Refractivity: 62.5961 cm^3
• Polarizability: 20.791195 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%