2-fluoro-5-methylphenol

• ChemBase ID: 7620
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1(ccc(c(c1)O)F)C
• Canonical SMILES: Cc1ccc(c(c1)O)F
• InChI: InChI=1S/C7H7FO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
• InChIKey: XEHPMVZYZDQLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methylphenol
• IUPAC Traditional name: 2-fluoro-5-methylphenol
• Synonyms: 2-Fluoro-5-methylphenol; 2-Fluoro-5-methylphenol; 4-Fluoro-3-hydroxytoluene; 6-Fluoro-m-cresol; 2-Fluoro-5-methylphenol 98%; 6-氟间甲酚; 2-氟-5-甲基苯酚

Database IDs

• CAS Number: 63762-79-8
• EC Number: 000-000-0
• MDL Number: MFCD00190101
• Beilstein Number: 2433017
• PubChem SID: 160970927; 24870658
• PubChem CID: 182387

CALCULATED PROPERTIES

• Acid pKa: 8.55036
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3254201
• LogD (pH = 7.4): 2.2963464
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.374452 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-174°C; 172-174°C; 173 °C(lit.); 173°C
• Flash Point: 152.6 °F; 67 °C; 67°C; 67°C(152°F)
• Density: 1.155; 1.155 g/mL at 25 °C(lit.)
• Refractive Index: 1.5105; 1.5110; n20/D 1.511(lit.)
• Hydrophobicity(logP): 2.214

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302-H312-H227; 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 - 470392

Packaging
5 g in glass bottle