2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-6-methylphenol

• ChemBase ID: 245436
• Molecular Formular: C14H11FN2O
• Molecular Mass: 242.2483432
• Monoisotopic Mass: 242.0855412
• SMILES: c1(nc2c([nH]1)ccc(c2)F)c1c(c(ccc1)C)O
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1cccc(c1O)C
• InChI: InChI=1S/C14H11FN2O/c1-8-3-2-4-10(13(8)18)14-16-11-6-5-9(15)7-12(11)17-14/h2-7,18H,1H3,(H,16,17)
• InChIKey: AEAMIVHCVFXMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-6-methylphenol
• IUPAC Traditional name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-6-methylphenol
• Synonyms: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-6-methylphenol

Database IDs

• MDL Number: MFCD12603589
• PubChem SID: 164301346
• PubChem CID: 60785023

CALCULATED PROPERTIES

• Acid pKa: 9.500866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5476453
• LogD (pH = 7.4): 3.6321237
• Log P: 3.6368322
• Molar Refractivity: 77.3086 cm^3
• Polarizability: 26.93477 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 3.556

Product Information

• Purity: 95%