5-fluoro-2-methylphenol

• ChemBase ID: 10404
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1c(cc(c(c1)C)O)F
• Canonical SMILES: Fc1ccc(c(c1)O)C
• InChI: InChI=1S/C7H7FO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
• InChIKey: CKJOSIHYVLHIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methylphenol
• IUPAC Traditional name: 5-fluoro-2-methylphenol
• Synonyms: 5-Fluoro-2-methylphenol; 5-Fluoro-2-methylphenol; 4-Fluoro-2-hydroxytoluene; 5-Fluoro-o-cresol; 5-Fluoro-2-methylphenol 98%; 5-氟-2-甲基苯酚

Database IDs

• CAS Number: 452-85-7
• MDL Number: MFCD00673009
• Beilstein Number: 3234863
• PubChem SID: 160973711
• PubChem CID: 2774616

CALCULATED PROPERTIES

• Acid pKa: 8.879289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3256235
• LogD (pH = 7.4): 2.311721
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.374903 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/4mm; 66°C/4mm
• Flash Point: 85°C
• Density: 1.157
• Refractive Index: 1.5140

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Store under Argon; IRRITANT, CORROSIVE
• 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: 98%