4-fluoro-2-methoxyphenol

• ChemBase ID: 7204
• Molecular Formular: C7H7FO2
• Molecular Mass: 142.1276832
• Monoisotopic Mass: 142.04300768
• SMILES: c1c(cc(c(c1)O)OC)F
• Canonical SMILES: COc1cc(F)ccc1O
• InChI: InChI=1S/C7H7FO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
• InChIKey: OULGLTLTWBZBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxyphenol
• IUPAC Traditional name: 4-fluoro-2-methoxyphenol
• Synonyms: 4-Fluoro-2-methoxyphenol; 4-Fluoroguaiacol; 5-Fluoro-2-hydroxyanisole; 4-Fluoro-2-methoxyphenol 98%; 4-Fluoro-2-methoxyphenol; 4-氟-2-甲氧基苯酚

Database IDs

• CAS Number: 450-93-1
• MDL Number: MFCD00070797
• Beilstein Number: 5425200
• PubChem SID: 160970511; 24877629
• PubChem CID: 2737368

CALCULATED PROPERTIES

• Acid pKa: 9.678414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6546825
• LogD (pH = 7.4): 1.6524445
• Log P: 1.6547111
• Molar Refractivity: 34.7185 cm^3
• Polarizability: 13.176679 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195 °C(lit.); 195°C; 195°C
• Flash Point: 101 °C; 101°C; 102°C(216°F); 213.8 °F
• Density: 1.247; 1.247 g/mL at 25 °C(lit.); 1.25
• Refractive Index: 1.517; 1.5170; n20/D 1.517(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H318-H315-H302-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(OCH3)OH

DETAILS

Sigma Aldrich - 528943

Packaging
1, 5 g in glass bottle