4-fluoro-3-methylphenol

• ChemBase ID: 7380
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1c(c(cc(c1)O)C)F
• Canonical SMILES: Oc1ccc(c(c1)C)F
• InChI: InChI=1S/C7H7FO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• InChIKey: RVYGYYVGWSCWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylphenol
• IUPAC Traditional name: 4-fluoro-3-methylphenol
• Synonyms: 4-Fluoro-3-methylphenol; 4-Fluoro-3-methylphenol; 2-Fluoro-5-hydroxytoluene; 4-Fluoro-m-cresol; 4-Fluoro-3-methylphenol 98%; 4-氟-3-甲基苯酚

Database IDs

• CAS Number: 452-70-0
• EC Number: 000-000-0
• MDL Number: MFCD00042296
• PubChem SID: 160970687; 24860468
• PubChem CID: 2737394

CALCULATED PROPERTIES

• Acid pKa: 9.374361
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.325746
• LogD (pH = 7.4): 2.321247
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.375665 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C; 32 °C(lit.); 32°C
• Boiling Point: 76 °C/5 mmHg(lit.); 76°C/15mm; 76°C/5mm
• Flash Point: 206.6 °F; 96°C(204°F); 97 °C
• Density: 1.134; 1.134 g/mL at 25 °C(lit.)
• Refractive Index: 1.515; 1.5150; n20/D 1.515(lit.)
• Hydrophobicity(logP): 2.414

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/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: 26-36/37/39-45; 26-37/39
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 337250

Packaging
5, 25 g in glass bottle