3-fluorobenzoic acid

• ChemBase ID: 7958
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: c1cc(cc(c1)C(=O)O)F
• Canonical SMILES: Fc1cccc(c1)C(=O)O
• InChI: InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: MXNBDFWNYRNIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzoic acid
• IUPAC Traditional name: 3-fluorobenzoic acid
• Synonyms: 3-Fluorobenzoic acid; m-Fluorobenzoic Acid; NSC 10320; NSC 176125; 3-Fluorobenzoic acid; 3-Fluorobenzoic acid 98%; m-FLUOROBENZOIC ACID; 间氟苯甲酸; 3-氟苯甲酸

Database IDs

• CAS Number: 445-38-9; 455-38-9
• EC Number: 207-248-0
• MDL Number: MFCD00002489
• Beilstein Number: 1906920
• PubChem SID: 24894908; 160971265
• PubChem CID: 9968

CALCULATED PROPERTIES

• Acid pKa: 3.7577567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03052693
• LogD (pH = 7.4): -1.5077434
• Log P: 1.7735306
• Molar Refractivity: 33.5306 cm^3
• Polarizability: 12.409562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 121-125°C; 122-123°C; 122-124 °C(lit.); 122-124°C; 122-124°C
• Density: 1.474

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 37/38
• Safety Statements: 22-28; 26-37
• 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%; 99%
• Linear Formula: FC6H4CO2H

DETAILS

MP Biomedicals - 05204848

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F6605

Packaging
100 g in glass bottle
25 g in poly bottle
5 g in glass bottle

REFERENCES

• Lithiation of the unprotected acid, with 2.2 moles of s-BuLi in the presence of TMEDA, occurs at the 2-position; subsequent reaction with hexachloroethane or dibromotetrachloroethane provides access to 2-chloro-3-fluoro- and 2-bromo-3-fluorobenzoic acid respectively: Tetrahedron Lett., 36, 881 (1995); Bull. Soc. Chim. Fr., 133, 133 (1996).