2-chloro-4-fluoro-5-(1H-pyrrol-1-yl)phenol

• ChemBase ID: 42175
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: c1(n2cccc2)cc(c(cc1F)Cl)O
• Canonical SMILES: Fc1cc(Cl)c(cc1n1cccc1)O
• InChI: InChI=1S/C10H7ClFNO/c11-7-5-8(12)9(6-10(7)14)13-3-1-2-4-13/h1-6,14H
• InChIKey: DTSJUZKIJJZXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-(1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-chloro-4-fluoro-5-(pyrrol-1-yl)phenol
• Synonyms: 2-Chloro-4-fluoro-5-(1H-pyrrol-1-yl)benzenol; 2-Chloro-4-fluoro-5-(1H-pyrrol-1-yl)phenol; 1-(4-Chloro-2-fluoro-5-hydroxyphenyl)pyrrole

Database IDs

• MDL Number: MFCD03425807
• PubChem SID: 162046938
• PubChem CID: 2779297

CALCULATED PROPERTIES

• Acid pKa: 7.7783113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9326239
• LogD (pH = 7.4): 2.7835472
• Log P: 2.9349
• Molar Refractivity: 62.8125 cm^3
• Polarizability: 20.483027 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C @ 0.5mm Hg; 125°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%