3-fluorophenol

• ChemBase ID: 8313
• Molecular Formular: C6H5FO
• Molecular Mass: 112.1017032
• Monoisotopic Mass: 112.032443
• SMILES: c1(F)cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)F
• InChI: InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: SJTBRFHBXDZMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorophenol
• IUPAC Traditional name: M-fluorophenol
• Synonyms: 3-Fluorophenol; 3-Fluorophenol; 3-Fluorophenol 98%; m-FLUOROPHENOL; 3-氟苯酚

Database IDs

• CAS Number: 372-20-3; 370-20-3
• EC Number: 206-748-6
• MDL Number: MFCD00002254
• Beilstein Number: 1904536
• PubChem SID: 24894758; 160971620; 24870819
• PubChem CID: 9743

CALCULATED PROPERTIES

• Acid pKa: 8.568224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8120139
• LogD (pH = 7.4): 1.7840471
• Log P: 1.8123825
• Molar Refractivity: 28.2553 cm^3
• Polarizability: 10.620208 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-14°C; 14°C; 8-12 °C(lit.); 8-12°C
• Boiling Point: 177-179°C; 178 °C(lit.); 178°C
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.22 g/ml; 1.238; 1.238 g/mL at 25 °C(lit.); 1.246
• Refractive Index: 1.514; 1.5140; n20/D 1.514(lit.); n20/D 1.516

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 21/22-34; 25-37/38-41
• Safety Statements: 26-36/37/39-45; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318; H314-H318-H302-H312-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 96%; 98%
• Grade: purum
• Linear Formula: FC6H4OH

DETAILS

MP Biomedicals - 02158135

Yellow liquid
1 ml = approx. 1.22 g

Sigma Aldrich - F13002

Packaging
10, 50, 100 g in glass bottle