4-fluorobenzoic acid

• ChemBase ID: 7957
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: c1c(ccc(c1)C(=O)O)F
• Canonical SMILES: OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: BBYDXOIZLAWGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzoic acid
• IUPAC Systematic name: 4-Fluorobenzoic acid
• IUPAC Traditional name: 4-fluorobenzoic acid
• Synonyms: 4-Fluorobenzoic acid; p-fluorobenzoic acid; para-fluorobenzoic acid; 4-Fluorobenzoatd; Benzoic acid; 4-fluoro-Benzoic acid; p-fluoro-Benzoic acid; p-fluoro- (8CI); 4-Fluorobenzoic acid; p-FLUOROBENZOIC ACID; 4-Fluorobenzoic acid 98%; 4-Fluorobenzoic acid; 对氟苯甲酸; 4-氟苯甲酸

Database IDs

• CAS Number: 456-22-4
• EC Number: 207-259-0
• MDL Number: MFCD00002530
• Beilstein Number: 1906922
• Merck Index: 144171
• PubChem SID: 24866245; 24847853; 160971264; 24870320
• PubChem CID: 24872662; 9973
• Chemspider ID: 9579
• Wikipedia Title: 4-Fluorobenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.21855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47238514
• LogD (pH = 7.4): -1.2472186
• Log P: 1.7735306
• Molar Refractivity: 33.5306 cm^3
• Polarizability: 12.408872 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid
• Melting Point: 182-184 °C(lit.); 182-184°C; 182-185 °C; 182-187°C; 183-187°C; 184 °C
• Boiling Point: 253.687 °C at 760 mmHg
• Flash Point: 107.226 °C
• Density: 1.47; 1.470; 1.479 g/cm^3
• Vapor Pressure: 0.00899999961256981 mmHg at 25°C
• Partition Coefficient: 2.07
• pKa: 4.14

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-39; R; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Main Hazard: IRRITANT
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Purified By: sublimation
• Linear Formula: FC6H4CO2H

DETAILS

MP Biomedicals - 05201882

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100705

White crystals
Purity: 99%

Sigma Aldrich - 418846

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 128384

Packaging
25 g in poly bottle
5 g in glass bottle