4-fluoro-2-methylphenol

• ChemBase ID: 7226
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1c(cc(c(c1)O)C)F
• Canonical SMILES: Fc1ccc(c(c1)C)O
• InChI: InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
• InChIKey: GKQDDKKGDIVDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylphenol
• IUPAC Traditional name: 4-fluoro-2-methylphenol
• Synonyms: 4-Fluoro-2-methylphenol; 2-Methyl-4-fluorophenol; 4-Fluoro-2-methylphenol; 5-Fluoro-2-hydroxytoluene; 4-Fluoro-2-methylphenol 99%; 4-Fluoro-o-cresol; 4-氟-2-甲基苯酚

Database IDs

• CAS Number: 452-72-2
• MDL Number: MFCD00075088
• Beilstein Number: 2041490
• PubChem SID: 160970533; 24860459
• PubChem CID: 136295

CALCULATED PROPERTIES

• Acid pKa: 9.6056185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.32577
• LogD (pH = 7.4): 2.323122
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.375107 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 37-38 °C(lit.); 37-38°C
• Boiling Point: 87 °C/14 mmHg(lit.); 87°C/14mm; 87°C/14mm
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Refractive Index: 1.5165
• Hydrophobicity(logP): 2.364

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34; 36/37/38
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302-H312; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: FC6H3(CH3)OH

DETAILS

Sigma Aldrich - 337129

Packaging
1 g in glass bottle