3-fluoro-4-methylphenol

• ChemBase ID: 68784
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1(cc(c(cc1)C)F)O
• Canonical SMILES: Oc1ccc(c(c1)F)C
• InChI: InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
• InChIKey: GJOOCAXPERKNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylphenol
• IUPAC Traditional name: 3-fluoro-4-methylphenol
• Synonyms: 2-Fluoro-4-hydroxytoluene; 3-Fluoro-4-methylphenol; 3-Fluoro-p-cresol; 3-Fluoro-4-methylphenol; 3-氟-4-甲基苯酚, JRD

Database IDs

• CAS Number: 452-78-8
• MDL Number: MFCD00143164
• PubChem SID: 162034514
• PubChem CID: 2774613

CALCULATED PROPERTIES

• Acid pKa: 9.025311
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.325675
• LogD (pH = 7.4): 2.3156939
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.37511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5150

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: false; 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: 95+%; 97%