2-fluoro-3-methylphenol

• ChemBase ID: 99174
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: Fc1c(cccc1O)C
• Canonical SMILES: Fc1c(C)cccc1O
• InChI: InChI=1S/C7H7FO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
• InChIKey: QTCQBPOWSWCJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylphenol
• IUPAC Traditional name: 2-fluoro-3-methylphenol
• Synonyms: 2-Fluoro-3-hydroxytoluene; 2-Fluoro-3-methylphenol

Database IDs

• CAS Number: 77772-72-6
• MDL Number: MFCD09835186
• PubChem SID: 162085465
• PubChem CID: 12634796

CALCULATED PROPERTIES

• Acid pKa: 8.612013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.325471
• LogD (pH = 7.4): 2.3001285
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.376153 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.214

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%