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

• ChemBase ID: 270107
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: c1(nc2c([nH]1)ccc(c2)F)c1cc(O)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1cccc(c1)O
• InChI: InChI=1S/C13H9FN2O/c14-9-4-5-11-12(7-9)16-13(15-11)8-2-1-3-10(17)6-8/h1-7,17H,(H,15,16)
• InChIKey: VKOVNYHIWBEFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12720818
• PubChem SID: 164326017
• PubChem CID: 50990635

CALCULATED PROPERTIES

• Molar Refractivity: 72.2674 cm^3
• Polarizability: 25.16424 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.524294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9820588
• LogD (pH = 7.4): 3.1180463
• Log P: 3.123411

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%