2-fluorobenzoic acid

• ChemBase ID: 7956
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: c1ccc(c(c1)C(=O)O)F
• Canonical SMILES: OC(=O)c1ccccc1F
• InChI: InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• InChIKey: NSTREUWFTAOOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzoic acid
• IUPAC Traditional name: 2-fluorobenzoic acid
• Synonyms: 2-Fluorobenzoic acid; o-Fluorobenzoic Acid; NSC 10319; 2-Fluorobenzoic acid; 2-Fluorobenzoic acid 98%; o-FLUOROBENZOIC ACID; 邻氟苯甲酸; 2-氟苯甲酸

Database IDs

• CAS Number: 445-29-4
• EC Number: 207-158-1
• MDL Number: MFCD00002405
• Beilstein Number: 971265
• PubChem SID: 24865797; 160971263
• PubChem CID: 9935

CALCULATED PROPERTIES

• Acid pKa: 3.308875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4008987
• LogD (pH = 7.4): -1.6506753
• Log P: 1.7735306
• Molar Refractivity: 33.5306 cm^3
• Polarizability: 12.410821 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.); 122-125°C; 122-125°C; 123-125°C
• Density: 1.46

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DH0250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38; R:36/37/38
• Safety Statements: 22-26-28; 26-37; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H335
• GHS Precautionary statements: P261; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: FC6H4CO2H

DETAILS

MP Biomedicals - 05204871

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 412244

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - F588380

Meclofenamic Acid intermediate.

REFERENCES

• Vernier, W., et al.: Bioorg. Med. Chem., 18, 7144 (2010)
• Freeman-Cook, K., et al.: J. Med. Chem., 53, 5895 (2010)