3-fluoro-2-methylphenol

• ChemBase ID: 22432
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1(c(c(ccc1)F)C)O
• Canonical SMILES: Cc1c(O)cccc1F
• InChI: InChI=1S/C7H7FO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
• InChIKey: OMGVVVBQKWNRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methylphenol
• IUPAC Traditional name: 3-fluoro-2-methylphenol
• Synonyms: 3-Fluoro-2-methylphenol; 2-Fluoro-6-hydroxytoluene; 3-Fluoro-2-methylphenol 98%; 2-Methyl-3-fluorophenol

Database IDs

• CAS Number: 443-87-8
• MDL Number: MFCD03788546
• PubChem SID: 160985739
• PubChem CID: 302628

CALCULATED PROPERTIES

• Acid pKa: 9.038502
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3256788
• LogD (pH = 7.4): 2.3159928
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.376549 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53.2-53.9°C; 56.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%