3-fluoro-5-methylphenol

• ChemBase ID: 95178
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: Oc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(O)cc(c1)F
• InChI: InChI=1S/C7H7FO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3
• InChIKey: AYMBVFCWNCCREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylphenol
• IUPAC Traditional name: 3-fluoro-5-methylphenol
• Synonyms: 5-Fluoro-m-cresol; 3-Fluoro-5-methylphenol; 3-Fluoro-5-hydroxytoluene; 3-Fluoro-5-methylphenol 97%; 3-氟-5-甲基苯酚

Database IDs

• CAS Number: 216976-31-7
• EC Number: None
• MDL Number: MFCD04115885
• PubChem SID: 162081828
• PubChem CID: 3549669

CALCULATED PROPERTIES

• Acid pKa: 8.69435
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3255281
• LogD (pH = 7.4): 2.3044329
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.374469 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312-H227
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%